(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one

C35H52O5S — CID 153304816

About (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one

(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one (PubChem CID 153304816) has the molecular formula C35H52O5S and a molecular weight of 584.86 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one
• PubChem CID: 153304816
• Molecular Formula: C35H52O5S
• Molecular Weight: 584.86 g/mol
• Exact Mass: 584.35
• IUPAC Name: (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one
• SMILES: CC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)C(C[C@H](O)C(C)C)S(=O)(=O)c5ccccc5)[C@@]4(C)CC(=O)[C@@H]32)C1
• InChI: InChI=1S/C35H52O5S/c1-7-35(38)18-17-33(5)24(20-35)13-14-26-28-16-15-27(34(28,6)21-30(37)32(26)33)23(4)31(19-29(36)22(2)3)41(39,40)25-11-9-8-10-12-25/h8-13,22-23,26-29,31-32,36,38H,7,14-21H2,1-6H3/t23-,26-,27+,28-,29-,31?,32+,33-,34+,35-/m0/s1
• InChIKey: CJKSDLVLSOCAKP-QQDRRVBWSA-N
• XLogP: 6.77
• TPSA: 91.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.86
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one?

The IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one (CID 153304816) is (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one.

What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one?

The canonical SMILES for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one is CC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)C(C[C@H](O)C(C)C)S(=O)(=O)c5ccccc5)[C@@]4(C)CC(=O)[C@@H]32)C1.

What is the InChIKey of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one?

The InChIKey is CJKSDLVLSOCAKP-QQDRRVBWSA-N. The full InChI is InChI=1S/C35H52O5S/c1-7-35(38)18-17-33(5)24(20-35)13-14-26-28-16-15-27(34(28,6)21-30(37)32(26)33)23(4)31(19-29(36)22(2)3)41(39,40)25-11-9-8-10-12-25/h8-13,22-23,26-29,31-32,36,38H,7,14-21H2,1-6H3/t23-,26-,27+,28-,29-,31?,32+,33-,34+,35-/m0/s1.

What are the key properties of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one?

(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one has a molecular weight of 584.86 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 153304816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).