[(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

C34H38N2O6S — CID 70217475

About [(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

[(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 (PubChem CID 70217475) has the molecular formula C34H38N2O6S and a molecular weight of 602.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 70217475
• Molecular Formula: C34H38N2O6S
• Molecular Weight: 602.75 g/mol
• Exact Mass: 602.25
• IUPAC Name: [(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
• SMILES: CC(=O)O[C@@]12CCC(N(C)S(=O)(=O)Cc3ccccc3)C3Oc4c(O)ccc5c4[C@@]31CCN(CCc1ccccc1)[C@@H]2C5
• InChI: InChI=1S/C34H38N2O6S/c1-23(37)42-34-17-15-27(35(2)43(39,40)22-25-11-7-4-8-12-25)32-33(34)18-20-36(19-16-24-9-5-3-6-10-24)29(34)21-26-13-14-28(38)31(41-32)30(26)33/h3-14,27,29,32,38H,15-22H2,1-2H3/t27?,29-,32?,33+,34-/m1/s1
• InChIKey: ASGUFHBESFGRCB-KQXLQOCUSA-N
• XLogP: 4.19
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.75
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(=O)O[C@@]12CCC(N(C)S(=O)(=O)Cc3ccccc3)C3Oc4c(O)ccc5c4[C@@]31CCN(CCc1ccccc1)[C@@H]2C5.

What is the InChIKey of [(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?

The InChIKey is ASGUFHBESFGRCB-KQXLQOCUSA-N. The full InChI is InChI=1S/C34H38N2O6S/c1-23(37)42-34-17-15-27(35(2)43(39,40)22-25-11-7-4-8-12-25)32-33(34)18-20-36(19-16-24-9-5-3-6-10-24)29(34)21-26-13-14-28(38)31(41-32)30(26)33/h3-14,27,29,32,38H,15-22H2,1-2H3/t27?,29-,32?,33+,34-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 602.75 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 70217475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).