(1'R,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-4a-methyl-1'-(2-methylphenyl)spiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-cyclopropane]-1',9-diol

C33H41NO4 — CID 71230441

IUPAC(1'R,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-4a-methyl-1'-(2-methylphenyl)spiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-cyclopropane]-1',9-diol
SMILESCC[C@]1(OC)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@@]3(C)CC12C[C@@]2(O)c1ccccc1C
InChIInChI=1S/C33H41NO4/c1-5-33(37-4)28-31-14-15-34(17-21-10-11-21)25(16-22-12-13-24(35)27(38-28)26(22)31)29(31,3)18-30(33)19-32(30,36)23-9-7-6-8-20(23)2/h6-9,12-13,21,25,28,35-36H,5,10-11,14-19H2,1-4H3/t25-,28-,29-,30?,31+,32-,33+/m1/s1
InChIKeyTVJWDLBBHMBYGT-SNXBEWBSSA-N
MW515.69 g/mol
LogP5.22
Rot. Bonds5

About (1'R,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-4a-methyl-1'-(2-methylphenyl)spiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-cyclopropane]-1',9-diol

(1'R,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-4a-methyl-1'-(2-methylphenyl)spiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-cyclopropane]-1',9-diol (PubChem CID 71230441) has the molecular formula C33H41NO4 and a molecular weight of 515.69 g/mol. Its IUPAC name is (1'R,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-4a-methyl-1'-(2-methylphenyl)spiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-cyclopropane]-1',9-diol.

Molecular Properties

Compound Name(1'R,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-4a-methyl-1'-(2-methylphenyl)spiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-cyclopropane]-1',9-diol
PubChem CID71230441
Molecular FormulaC33H41NO4
Molecular Weight515.69 g/mol
Exact Mass515.30
IUPAC Name(1'R,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-4a-methyl-1'-(2-methylphenyl)spiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-cyclopropane]-1',9-diol
SMILESCC[C@]1(OC)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@@]3(C)CC12C[C@@]2(O)c1ccccc1C
InChIInChI=1S/C33H41NO4/c1-5-33(37-4)28-31-14-15-34(17-21-10-11-21)25(16-22-12-13-24(35)27(38-28)26(22)31)29(31,3)18-30(33)19-32(30,36)23-9-7-6-8-20(23)2/h6-9,12-13,21,25,28,35-36H,5,10-11,14-19H2,1-4H3/t25-,28-,29-,30?,31+,32-,33+/m1/s1
InChIKeyTVJWDLBBHMBYGT-SNXBEWBSSA-N
XLogP5.22
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.69
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1'R,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-4a-methyl-1'-(2-methylphenyl)spiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-cyclopropane]-1',9-diol with MolForge

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Related Compounds

(1R,2S,6R,14R,15S,19R)-5-(cyclopropylmethyl)-19-[(R)-hydroxy(phenyl)methyl]-15-methoxy-19-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 71475844
(4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 24782355
(4R,7aR,12bS)-3-(cyclopropylmethyl)-7-(2,3-dimethylphenoxy)imino-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 88625934
(4R,4aS,6S,7R,7aR,12bS)-6-[[benzyl(methyl)amino]methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 118203288
3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a,9'-diol
CID 73193162
(1S,2S,6R,15R,16R)-16-tert-butyl-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 158605597
(4R,12bS)-3-(cyclopropylmethyl)spiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxirane]-4a,9-diol
CID 46877685
5-(cyclopropylmethyl)-16-(1-hydroxyethyl)-15-methoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 123840616
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carboxylic acid
CID 11675121
(1S,2R,6R,14R,15R,16R)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
CID 71659114
(1R,2S,6R,14R,15R,19R)-5-(cyclopropylmethyl)-19-[hydroxy-(3-methylphenyl)methyl]-15-methoxy-19-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 134227671
(4R,4aS,7S,7aR,12bS)-7-[(2'S,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,5'-2H-1,3-oxazole]-2'-yl]-3-(cyclopropylmethyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 25209416

Frequently Asked Questions

What is the IUPAC name of (1'R,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-4a-methyl-1'-(2-methylphenyl)spiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-cyclopropane]-1',9-diol?
The IUPAC name of (1'R,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-4a-methyl-1'-(2-methylphenyl)spiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-cyclopropane]-1',9-diol (CID 71230441) is (1'R,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-4a-methyl-1'-(2-methylphenyl)spiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-cyclopropane]-1',9-diol.
What is the SMILES notation for (1'R,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-4a-methyl-1'-(2-methylphenyl)spiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-cyclopropane]-1',9-diol?
The canonical SMILES for (1'R,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-4a-methyl-1'-(2-methylphenyl)spiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-cyclopropane]-1',9-diol is CC[C@]1(OC)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@@]3(C)CC12C[C@@]2(O)c1ccccc1C.
What is the InChIKey of (1'R,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-4a-methyl-1'-(2-methylphenyl)spiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-cyclopropane]-1',9-diol?
The InChIKey is TVJWDLBBHMBYGT-SNXBEWBSSA-N. The full InChI is InChI=1S/C33H41NO4/c1-5-33(37-4)28-31-14-15-34(17-21-10-11-21)25(16-22-12-13-24(35)27(38-28)26(22)31)29(31,3)18-30(33)19-32(30,36)23-9-7-6-8-20(23)2/h6-9,12-13,21,25,28,35-36H,5,10-11,14-19H2,1-4H3/t25-,28-,29-,30?,31+,32-,33+/m1/s1.
What are the key properties of (1'R,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-4a-methyl-1'-(2-methylphenyl)spiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-cyclopropane]-1',9-diol?
(1'R,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-4a-methyl-1'-(2-methylphenyl)spiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-cyclopropane]-1',9-diol has a molecular weight of 515.69 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-4a-methyl-1'-(2-methylphenyl)spiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-cyclopropane]-1',9-diol is sourced from PubChem (CID 71230441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).