(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4,7a-dideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline

C216H252N12O36 — CID 158943700

IUPAC(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4,7a-dideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILES[2H]OC1([2H])C=C[C@@]2([2H])[C@@H]3N(C([2H])([2H])[2H])CC[C@@]24c2c(c(OC([2H])([2H])[2H])c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1([2H])C=C[C@@]2([2H])[C@@H]3N(C([2H])([2H])[2H])CC[C@@]24c2c(c(OC)c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1([2H])C=C[C@@]2([2H])[C@@H]3N(C)CC[C@@]24c2c(c(OC([2H])([2H])[2H])c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1([2H])C=C[C@@]2([2H])[C@@H]3N(C)CC[C@@]24c2c(c(OC)c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1C=C[C@@H]2[C@@]34CCN(C([2H])([2H])[2H])[C@]2([2H])Cc2ccc(OC([2H])([2H])[2H])c(c23)OC14.[2H]OC1C=C[C@@H]2[C@@]34CCN(C([2H])([2H])[2H])[C@]2([2H])Cc2ccc(OC)c(c23)OC14.[2H]OC1C=C[C@@H]2[C@@]34CCN(C)[C@]2([2H])Cc2ccc(OC)c(c23)OC14.[2H]OC1C=C[C@@]2([2H])[C@@H]3N(C([2H])([2H])[2H])CC[C@@]24c2c(c(OC([2H])([2H])[2H])c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1C=C[C@@]2([2H])[C@@H]3N(C([2H])([2H])[2H])CC[C@@]24c2c(c(OC)c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1C=C[C@@]2([2H])[C@@H]3N(C)CC[C@@]24c2c(c(OC([2H])([2H])[2H])c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1C=C[C@@]2([2H])[C@@H]3N(C)CC[C@@]24c2c(c(OC)c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1C=C[C@H]2[C@@]3([2H])Cc4ccc(OC([2H])([2H])[2H])c5c4[C@@]2(CCN3C)C1([2H])O5
InChIInChI=1S/12C18H21NO3/c12*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h12*3-6,11-13,17,20H,7-9H2,1-2H3/t12*11-,12+,13?,17?,18-/m000000000000/s1/i1D3,2D3,3D,6D,9D2,11D,13D,17D,20D;2D3,3D,6D,9D2,11D,13D,17D,20D;1D3,3D,6D,9D2,11D,13D,17D,20D;1D3,2D3,3D,6D,9D2,11D,17D,20D;3D,6D,9D2,11D,13D,17D,20D;2D3,3D,6D,9D2,11D,17D,20D;1D3,3D,6D,9D2,11D,17D,20D;3D,6D,9D2,11D,17D,20D;2D3,12D,17D,20D;1D3,2D3,12D,20D;1D3,12D,20D;12D,20D
InChIKeyJKOJXMOADJWOJI-OTKMGJGPSA-N
MW3698.08 g/mol
LogP18.01
Rot. Bonds36

About (4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4,7a-dideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline

(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4,7a-dideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 158943700) has the molecular formula C216H252N12O36 and a molecular weight of 3698.08 g/mol. Its IUPAC name is (4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4,7a-dideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4,7a-dideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID158943700
Molecular FormulaC216H252N12O36
Molecular Weight3698.08 g/mol
Exact Mass3695.48
IUPAC Name(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4,7a-dideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILES[2H]OC1([2H])C=C[C@@]2([2H])[C@@H]3N(C([2H])([2H])[2H])CC[C@@]24c2c(c(OC([2H])([2H])[2H])c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1([2H])C=C[C@@]2([2H])[C@@H]3N(C([2H])([2H])[2H])CC[C@@]24c2c(c(OC)c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1([2H])C=C[C@@]2([2H])[C@@H]3N(C)CC[C@@]24c2c(c(OC([2H])([2H])[2H])c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1([2H])C=C[C@@]2([2H])[C@@H]3N(C)CC[C@@]24c2c(c(OC)c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1C=C[C@@H]2[C@@]34CCN(C([2H])([2H])[2H])[C@]2([2H])Cc2ccc(OC([2H])([2H])[2H])c(c23)OC14.[2H]OC1C=C[C@@H]2[C@@]34CCN(C([2H])([2H])[2H])[C@]2([2H])Cc2ccc(OC)c(c23)OC14.[2H]OC1C=C[C@@H]2[C@@]34CCN(C)[C@]2([2H])Cc2ccc(OC)c(c23)OC14.[2H]OC1C=C[C@@]2([2H])[C@@H]3N(C([2H])([2H])[2H])CC[C@@]24c2c(c(OC([2H])([2H])[2H])c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1C=C[C@@]2([2H])[C@@H]3N(C([2H])([2H])[2H])CC[C@@]24c2c(c(OC)c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1C=C[C@@]2([2H])[C@@H]3N(C)CC[C@@]24c2c(c(OC([2H])([2H])[2H])c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1C=C[C@@]2([2H])[C@@H]3N(C)CC[C@@]24c2c(c(OC)c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1C=C[C@H]2[C@@]3([2H])Cc4ccc(OC([2H])([2H])[2H])c5c4[C@@]2(CCN3C)C1([2H])O5
InChIInChI=1S/12C18H21NO3/c12*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h12*3-6,11-13,17,20H,7-9H2,1-2H3/t12*11-,12+,13?,17?,18-/m000000000000/s1/i1D3,2D3,3D,6D,9D2,11D,13D,17D,20D;2D3,3D,6D,9D2,11D,13D,17D,20D;1D3,3D,6D,9D2,11D,13D,17D,20D;1D3,2D3,3D,6D,9D2,11D,17D,20D;3D,6D,9D2,11D,13D,17D,20D;2D3,3D,6D,9D2,11D,17D,20D;1D3,3D,6D,9D2,11D,17D,20D;3D,6D,9D2,11D,17D,20D;2D3,12D,17D,20D;1D3,2D3,12D,20D;1D3,12D,20D;12D,20D
InChIKeyJKOJXMOADJWOJI-OTKMGJGPSA-N
XLogP18.01
TPSA503.16 Ų
H-Bond Donors12
H-Bond Acceptors48
Rotatable Bonds36
Heavy Atoms264
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003698.08
LogP ≤ 518.01
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1048

Analyze (4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4,7a-dideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,4aR,12bS)-4,4a,7,7a,13,13-hexadeuterio-9-methoxy-3-methyl-1,2-dihydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,4a,7,7a,13,13-hexadeuterio-9-methoxy-3-(trideuteriomethyl)-1,2-dihydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,4a,7,7a,13,13-hexadeuterio-3-methyl-9-(trideuteriomethoxy)-1,2-dihydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,4a,7,7a,13,13-hexadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2-dihydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,7,7a,10,11-pentadeuterio-9-methoxy-3-methyl-1,2,4a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,7,7a,10,11-pentadeuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,7,7a,10,11-pentadeuterio-3-methyl-9-(trideuteriomethoxy)-1,2,4a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,7,7a,10,11-pentadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,7a,10,11-tetradeuterio-9-methoxy-3-methyl-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,7a,10,11-tetradeuterio-9-methoxy-3-(trideuteriomethyl)-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,7a,10,11-tetradeuterio-3-methyl-9-(trideuteriomethoxy)-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,7a,10,11-tetradeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 158943697
(4R,4aR,12bS)-4,7a-dideuterio-9-methoxy-3-methyl-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,7a-dideuterio-9-methoxy-3-(trideuteriomethyl)-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,7a-dideuterio-3-methyl-9-(trideuteriomethoxy)-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,7a-dideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,7,7a-trideuterio-9-methoxy-3-methyl-1,2,4a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,7,7a-trideuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,7,7a-trideuterio-3-methyl-9-(trideuteriomethoxy)-1,2,4a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,7,7a-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 159423524
(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59667112
(4R,4aR,12bS)-4,4a,7,7a-tetradeuterio-9-methoxy-3-methyl-2,13-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,4a,7,7a-tetradeuterio-9-methoxy-3-(trideuteriomethyl)-2,13-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,4a,7,7a-tetradeuterio-3-methyl-9-(trideuteriomethoxy)-2,13-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,4a,7,7a-tetradeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,13-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,4a,7a-trideuterio-9-methoxy-3-methyl-1,2,7,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,4a,7a-trideuterio-9-methoxy-3-(trideuteriomethyl)-1,2,7,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,4a,7a-trideuterio-3-methyl-9-(trideuteriomethoxy)-1,2,7,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,12bS)-4,4a,7a-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,7,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 159423523
(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 59666920
(4R,4aR,12bS)-7a,10,11,13,13-pentadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,4,4a,7-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59667213
(4R,4aR,12bS)-4,7,7a,13,13-pentadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4a-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59667273
(4R,4aR,12bS)-4,4a,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,7-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59666542
(4R,4aR,12bS)-4a,10,11-trideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59666658
(4R,4aR,12bS)-4a,13,13-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 59666355
(4R,4aR,12bS)-4,4a,7,7a,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2-dihydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59667119
(4R,4aR,12bS)-4,10,11-trideuterio-9-methoxy-3-methyl-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 59666757

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4,7a-dideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4,7a-dideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 158943700) is (4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4,7a-dideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4,7a-dideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4,7a-dideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline is [2H]OC1([2H])C=C[C@@]2([2H])[C@@H]3N(C([2H])([2H])[2H])CC[C@@]24c2c(c(OC([2H])([2H])[2H])c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1([2H])C=C[C@@]2([2H])[C@@H]3N(C([2H])([2H])[2H])CC[C@@]24c2c(c(OC)c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1([2H])C=C[C@@]2([2H])[C@@H]3N(C)CC[C@@]24c2c(c(OC([2H])([2H])[2H])c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1([2H])C=C[C@@]2([2H])[C@@H]3N(C)CC[C@@]24c2c(c(OC)c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1C=C[C@@H]2[C@@]34CCN(C([2H])([2H])[2H])[C@]2([2H])Cc2ccc(OC([2H])([2H])[2H])c(c23)OC14.[2H]OC1C=C[C@@H]2[C@@]34CCN(C([2H])([2H])[2H])[C@]2([2H])Cc2ccc(OC)c(c23)OC14.[2H]OC1C=C[C@@H]2[C@@]34CCN(C)[C@]2([2H])Cc2ccc(OC)c(c23)OC14.[2H]OC1C=C[C@@]2([2H])[C@@H]3N(C([2H])([2H])[2H])CC[C@@]24c2c(c(OC([2H])([2H])[2H])c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1C=C[C@@]2([2H])[C@@H]3N(C([2H])([2H])[2H])CC[C@@]24c2c(c(OC)c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1C=C[C@@]2([2H])[C@@H]3N(C)CC[C@@]24c2c(c(OC([2H])([2H])[2H])c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1C=C[C@@]2([2H])[C@@H]3N(C)CC[C@@]24c2c(c(OC)c([2H])c([2H])c2C3([2H])[2H])OC14[2H].[2H]OC1C=C[C@H]2[C@@]3([2H])Cc4ccc(OC([2H])([2H])[2H])c5c4[C@@]2(CCN3C)C1([2H])O5.
What is the InChIKey of (4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4,7a-dideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is JKOJXMOADJWOJI-OTKMGJGPSA-N. The full InChI is InChI=1S/12C18H21NO3/c12*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h12*3-6,11-13,17,20H,7-9H2,1-2H3/t12*11-,12+,13?,17?,18-/m000000000000/s1/i1D3,2D3,3D,6D,9D2,11D,13D,17D,20D;2D3,3D,6D,9D2,11D,13D,17D,20D;1D3,3D,6D,9D2,11D,13D,17D,20D;1D3,2D3,3D,6D,9D2,11D,17D,20D;3D,6D,9D2,11D,13D,17D,20D;2D3,3D,6D,9D2,11D,17D,20D;1D3,3D,6D,9D2,11D,17D,20D;3D,6D,9D2,11D,17D,20D;2D3,12D,17D,20D;1D3,2D3,12D,20D;1D3,12D,20D;12D,20D.
What are the key properties of (4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4,7a-dideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4,7a-dideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 3698.08 g/mol, XLogP of 18.01, 36 rotatable bonds, 12 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4a,7a,10,11,13,13-hexadeuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,7-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4,7a-dideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-2,4a,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-methyl-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,4aR,12bS)-4-deuterio-7-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 158943700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).