(3S,8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C33H37NO3S — CID 102469245

About (3S,8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 102469245) has the molecular formula C33H37NO3S and a molecular weight of 527.73 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 102469245
• Molecular Formula: C33H37NO3S
• Molecular Weight: 527.73 g/mol
• Exact Mass: 527.25
• IUPAC Name: (3S,8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)=CC[C@@H]12
• InChI: InChI=1S/C33H37NO3S/c1-32-18-16-23(35)20-22(32)12-13-26-28-14-15-29(33(28,2)19-17-30(26)32)27-21-34(31-11-7-6-10-25(27)31)38(36,37)24-8-4-3-5-9-24/h3-12,15,21,23,26,28,30,35H,13-14,16-20H2,1-2H3/t23-,26-,28-,30-,32-,33-/m0/s1
• InChIKey: AHALSNIUXXYVLX-CXUFPJSCSA-N
• XLogP: 7.20
• TPSA: 59.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.73
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 102469245) is (3S,8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)=CC[C@@H]12.

What is the InChIKey of (3S,8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is AHALSNIUXXYVLX-CXUFPJSCSA-N. The full InChI is InChI=1S/C33H37NO3S/c1-32-18-16-23(35)20-22(32)12-13-26-28-14-15-29(33(28,2)19-17-30(26)32)27-21-34(31-11-7-6-10-25(27)31)38(36,37)24-8-4-3-5-9-24/h3-12,15,21,23,26,28,30,35H,13-14,16-20H2,1-2H3/t23-,26-,28-,30-,32-,33-/m0/s1.

What are the key properties of (3S,8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 527.73 g/mol, XLogP of 7.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 102469245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).