[(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

C33H42N2O5S — CID 70217908

About [(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

[(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 (PubChem CID 70217908) has the molecular formula C33H42N2O5S and a molecular weight of 578.78 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 70217908
• Molecular Formula: C33H42N2O5S
• Molecular Weight: 578.78 g/mol
• Exact Mass: 578.28
• IUPAC Name: [(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
• SMILES: CC(=O)Oc1ccc2c3c1C[C@@H]1[C@@H]4CC[C@@H](N(CC(C)C)S(=O)(=O)Cc5ccccc5)[C@H](O2)[C@]34CCN1CC1CC1
• InChI: InChI=1S/C33H42N2O5S/c1-21(2)18-35(41(37,38)20-24-7-5-4-6-8-24)27-12-11-26-28-17-25-29(39-22(3)36)13-14-30-31(25)33(26,32(27)40-30)15-16-34(28)19-23-9-10-23/h4-8,13-14,21,23,26-28,32H,9-12,15-20H2,1-3H3/t26-,27+,28+,32-,33-/m0/s1
• InChIKey: LGCFBZRGBVVKFJ-FMINFEDTSA-N
• XLogP: 4.92
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.78
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(=O)Oc1ccc2c3c1C[C@@H]1[C@@H]4CC[C@@H](N(CC(C)C)S(=O)(=O)Cc5ccccc5)[C@H](O2)[C@]34CCN1CC1CC1.

What is the InChIKey of [(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?

The InChIKey is LGCFBZRGBVVKFJ-FMINFEDTSA-N. The full InChI is InChI=1S/C33H42N2O5S/c1-21(2)18-35(41(37,38)20-24-7-5-4-6-8-24)27-12-11-26-28-17-25-29(39-22(3)36)13-14-30-31(25)33(26,32(27)40-30)15-16-34(28)19-23-9-10-23/h4-8,13-14,21,23,26-28,32H,9-12,15-20H2,1-3H3/t26-,27+,28+,32-,33-/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 578.78 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 70217908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).