[2-[(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate

C34H38N2O5S — CID 57266404

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

[2-[(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate (PubChem CID 57266404) has the molecular formula C34H38N2O5S and a molecular weight of 586.75 g/mol. Its IUPAC name is [2-[(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate.

Molecular Properties

• Compound Name: [2-[(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
• PubChem CID: 57266404
• Molecular Formula: C34H38N2O5S
• Molecular Weight: 586.75 g/mol
• Exact Mass: 586.25
• IUPAC Name: [2-[(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
• SMILES: CC(=O)OC(CN1CC[C@]23c4c5cccc4O[C@H]2[C@H](N(C)S(=O)(=O)Cc2ccccc2)CC[C@H]3[C@H]1C5)c1ccccc1
• InChI: InChI=1S/C34H38N2O5S/c1-23(37)40-31(25-12-7-4-8-13-25)21-36-19-18-34-27-16-17-28(35(2)42(38,39)22-24-10-5-3-6-11-24)33(34)41-30-15-9-14-26(32(30)34)20-29(27)36/h3-15,27-29,31,33H,16-22H2,1-2H3/t27-,28+,29+,31?,33-,34-/m0/s1
• InChIKey: BXOCUCFREUQAEM-DQMORTOASA-N
• XLogP: 4.86
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.75
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?

The IUPAC name of [2-[(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate (CID 57266404) is [2-[(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate.

What is the SMILES notation for [2-[(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?

The canonical SMILES for [2-[(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate is CC(=O)OC(CN1CC[C@]23c4c5cccc4O[C@H]2[C@H](N(C)S(=O)(=O)Cc2ccccc2)CC[C@H]3[C@H]1C5)c1ccccc1.

What is the InChIKey of [2-[(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?

The InChIKey is BXOCUCFREUQAEM-DQMORTOASA-N. The full InChI is InChI=1S/C34H38N2O5S/c1-23(37)40-31(25-12-7-4-8-13-25)21-36-19-18-34-27-16-17-28(35(2)42(38,39)22-24-10-5-3-6-11-24)33(34)41-30-15-9-14-26(32(30)34)20-29(27)36/h3-15,27-29,31,33H,16-22H2,1-2H3/t27-,28+,29+,31?,33-,34-/m0/s1.

What are the key properties of [2-[(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?

[2-[(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate has a molecular weight of 586.75 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate is sourced from PubChem (CID 57266404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).