[(4R,4aS,12bS)-4a-acetyloxy-7-[benzylsulfonyl(2-methylpropyl)amino]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

C32H40N2O7S — CID 57288723

IUPAC[(4R,4aS,12bS)-4a-acetyloxy-7-[benzylsulfonyl(2-methylpropyl)amino]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESCC(=O)Oc1ccc2c3c1OC1C(N(CC(C)C)S(=O)(=O)Cc4ccccc4)CC[C@@]4(OC(C)=O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C32H40N2O7S/c1-20(2)18-34(42(37,38)19-23-9-7-6-8-10-23)25-13-14-32(41-22(4)36)27-17-24-11-12-26(39-21(3)35)29-28(24)31(32,30(25)40-29)15-16-33(27)5/h6-12,20,25,27,30H,13-19H2,1-5H3/t25?,27-,30?,31+,32-/m1/s1
InChIKeyYNSQJRALYKJCIV-ZBLKJXCESA-N
MW596.75 g/mol
LogP3.82
Rot. Bonds8

About [(4R,4aS,12bS)-4a-acetyloxy-7-[benzylsulfonyl(2-methylpropyl)amino]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

[(4R,4aS,12bS)-4a-acetyloxy-7-[benzylsulfonyl(2-methylpropyl)amino]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 57288723) has the molecular formula C32H40N2O7S and a molecular weight of 596.75 g/mol. Its IUPAC name is [(4R,4aS,12bS)-4a-acetyloxy-7-[benzylsulfonyl(2-methylpropyl)amino]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

Molecular Properties

Compound Name[(4R,4aS,12bS)-4a-acetyloxy-7-[benzylsulfonyl(2-methylpropyl)amino]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
PubChem CID57288723
Molecular FormulaC32H40N2O7S
Molecular Weight596.75 g/mol
Exact Mass596.26
IUPAC Name[(4R,4aS,12bS)-4a-acetyloxy-7-[benzylsulfonyl(2-methylpropyl)amino]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESCC(=O)Oc1ccc2c3c1OC1C(N(CC(C)C)S(=O)(=O)Cc4ccccc4)CC[C@@]4(OC(C)=O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C32H40N2O7S/c1-20(2)18-34(42(37,38)19-23-9-7-6-8-10-23)25-13-14-32(41-22(4)36)27-17-24-11-12-26(39-21(3)35)29-28(24)31(32,30(25)40-29)15-16-33(27)5/h6-12,20,25,27,30H,13-19H2,1-5H3/t25?,27-,30?,31+,32-/m1/s1
InChIKeyYNSQJRALYKJCIV-ZBLKJXCESA-N
XLogP3.82
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.75
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(4R,4aS,12bS)-4a-acetyloxy-7-[benzylsulfonyl(2-methylpropyl)amino]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate with MolForge

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Related Compounds

[(4R,4aS,12bS)-4a-acetyloxy-3-methyl-7-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-(2-methylpropyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70217755
N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 70219601
[(4R,4aS,12bS)-7-[benzylsulfonyl(methyl)amino]-9-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 70217475
[(4R,4aS,12bS)-4a-acetyloxy-7-[3-(3,4-dimethylphenyl)propanoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70221325
[(4R,4aS,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70218427
[(4R,4aS,12bS)-7-[benzylsulfonyl(methyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 70219623
[(4R,4aS,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-[2-methylpropyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70219857
[(4R,4aS,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70220972
[(4R,4aS,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57248590
[(4R,4aS,12bS)-9-hydroxy-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 70220189
[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-7-[2-methylpropyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70268506
[(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(2-methylpropyl)amino]-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 70217908

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,12bS)-4a-acetyloxy-7-[benzylsulfonyl(2-methylpropyl)amino]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The IUPAC name of [(4R,4aS,12bS)-4a-acetyloxy-7-[benzylsulfonyl(2-methylpropyl)amino]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 57288723) is [(4R,4aS,12bS)-4a-acetyloxy-7-[benzylsulfonyl(2-methylpropyl)amino]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.
What is the SMILES notation for [(4R,4aS,12bS)-4a-acetyloxy-7-[benzylsulfonyl(2-methylpropyl)amino]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The canonical SMILES for [(4R,4aS,12bS)-4a-acetyloxy-7-[benzylsulfonyl(2-methylpropyl)amino]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CC(=O)Oc1ccc2c3c1OC1C(N(CC(C)C)S(=O)(=O)Cc4ccccc4)CC[C@@]4(OC(C)=O)[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of [(4R,4aS,12bS)-4a-acetyloxy-7-[benzylsulfonyl(2-methylpropyl)amino]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The InChIKey is YNSQJRALYKJCIV-ZBLKJXCESA-N. The full InChI is InChI=1S/C32H40N2O7S/c1-20(2)18-34(42(37,38)19-23-9-7-6-8-10-23)25-13-14-32(41-22(4)36)27-17-24-11-12-26(39-21(3)35)29-28(24)31(32,30(25)40-29)15-16-33(27)5/h6-12,20,25,27,30H,13-19H2,1-5H3/t25?,27-,30?,31+,32-/m1/s1.
What are the key properties of [(4R,4aS,12bS)-4a-acetyloxy-7-[benzylsulfonyl(2-methylpropyl)amino]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
[(4R,4aS,12bS)-4a-acetyloxy-7-[benzylsulfonyl(2-methylpropyl)amino]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate has a molecular weight of 596.75 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,12bS)-4a-acetyloxy-7-[benzylsulfonyl(2-methylpropyl)amino]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is sourced from PubChem (CID 57288723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).