[(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate

C27H32N2O6S — CID 70221334

About [(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-9-hydroxy-3-methyl-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(methyl)amino]-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate (PubChem CID 70221334) has the molecular formula C27H32N2O6S and a molecular weight of 512.63 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-9-hydroxy-3-methyl-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(methyl)amino]-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
• PubChem CID: 70221334
• Molecular Formula: C27H32N2O6S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.20
• IUPAC Name: [(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
• SMILES: CC(=O)Oc1cc(O)c2c3c1C[C@@H]1[C@@H]4CC[C@@H](N(C)S(=O)(=O)Cc5ccccc5)[C@H](O2)[C@]34CCN1C
• InChI: InChI=1S/C27H32N2O6S/c1-16(30)34-23-14-22(31)25-24-18(23)13-21-19-9-10-20(26(35-25)27(19,24)11-12-28(21)2)29(3)36(32,33)15-17-7-5-4-6-8-17/h4-8,14,19-21,26,31H,9-13,15H2,1-3H3/t19-,20+,21+,26-,27-/m0/s1
• InChIKey: OISOTZUNQKMWRV-VXRGYVIQSA-N
• XLogP: 2.82
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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(methyl)amino]-9-hydroxy-3-methyl-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(methyl)amino]-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate (CID 70221334) is [(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-9-hydroxy-3-methyl-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(methyl)amino]-9-hydroxy-3-methyl-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(methyl)amino]-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate is CC(=O)Oc1cc(O)c2c3c1C[C@@H]1[C@@H]4CC[C@@H](N(C)S(=O)(=O)Cc5ccccc5)[C@H](O2)[C@]34CCN1C.

What is the InChIKey of [(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?

The InChIKey is OISOTZUNQKMWRV-VXRGYVIQSA-N. The full InChI is InChI=1S/C27H32N2O6S/c1-16(30)34-23-14-22(31)25-24-18(23)13-21-19-9-10-20(26(35-25)27(19,24)11-12-28(21)2)29(3)36(32,33)15-17-7-5-4-6-8-17/h4-8,14,19-21,26,31H,9-13,15H2,1-3H3/t19-,20+,21+,26-,27-/m0/s1.

What are the key properties of [(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-9-hydroxy-3-methyl-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(methyl)amino]-9-hydroxy-3-methyl-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 512.63 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-9-hydroxy-3-methyl-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 70221334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).