[(8S,9S,13S,14S,17S)-3-benzoyloxy-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate

C34H35NO6S — CID 16662218

About [(8S,9S,13S,14S,17S)-3-benzoyloxy-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate

[(8S,9S,13S,14S,17S)-3-benzoyloxy-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate (PubChem CID 16662218) has the molecular formula C34H35NO6S and a molecular weight of 585.72 g/mol. Its IUPAC name is [(8S,9S,13S,14S,17S)-3-benzoyloxy-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate.

Molecular Properties

• Compound Name: [(8S,9S,13S,14S,17S)-3-benzoyloxy-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate
• PubChem CID: 16662218
• Molecular Formula: C34H35NO6S
• Molecular Weight: 585.72 g/mol
• Exact Mass: 585.22
• IUPAC Name: [(8S,9S,13S,14S,17S)-3-benzoyloxy-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate
• SMILES: C=C[C@@]12CCc3cc(OC(=O)c4ccccc4)ccc3[C@H]1CC[C@]1(C)[C@@H](OC(=O)c3ccc(S(N)(=O)=O)cc3)CC[C@H]12
• InChI: InChI=1S/C34H35NO6S/c1-3-34-20-17-24-21-25(40-31(36)22-7-5-4-6-8-22)11-14-27(24)28(34)18-19-33(2)29(34)15-16-30(33)41-32(37)23-9-12-26(13-10-23)42(35,38)39/h3-14,21,28-30H,1,15-20H2,2H3,(H2,35,38,39)/t28-,29-,30+,33+,34-/m1/s1
• InChIKey: PUAYMNFDOYHWNX-GEEZMZIESA-N
• XLogP: 6.19
• TPSA: 112.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.72
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13S,14S,17S)-3-benzoyloxy-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate?

The IUPAC name of [(8S,9S,13S,14S,17S)-3-benzoyloxy-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate (CID 16662218) is [(8S,9S,13S,14S,17S)-3-benzoyloxy-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate.

What is the SMILES notation for [(8S,9S,13S,14S,17S)-3-benzoyloxy-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate?

The canonical SMILES for [(8S,9S,13S,14S,17S)-3-benzoyloxy-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate is C=C[C@@]12CCc3cc(OC(=O)c4ccccc4)ccc3[C@H]1CC[C@]1(C)[C@@H](OC(=O)c3ccc(S(N)(=O)=O)cc3)CC[C@H]12.

What is the InChIKey of [(8S,9S,13S,14S,17S)-3-benzoyloxy-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate?

The InChIKey is PUAYMNFDOYHWNX-GEEZMZIESA-N. The full InChI is InChI=1S/C34H35NO6S/c1-3-34-20-17-24-21-25(40-31(36)22-7-5-4-6-8-22)11-14-27(24)28(34)18-19-33(2)29(34)15-16-30(33)41-32(37)23-9-12-26(13-10-23)42(35,38)39/h3-14,21,28-30H,1,15-20H2,2H3,(H2,35,38,39)/t28-,29-,30+,33+,34-/m1/s1.

What are the key properties of [(8S,9S,13S,14S,17S)-3-benzoyloxy-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate?

[(8S,9S,13S,14S,17S)-3-benzoyloxy-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate has a molecular weight of 585.72 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,13S,14S,17S)-3-benzoyloxy-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate is sourced from PubChem (CID 16662218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).