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

C35H54O4S — CID 170251580

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

(3S,8R,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 170251580) has the molecular formula C35H54O4S and a molecular weight of 570.88 g/mol. Its IUPAC name is (3S,8R,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8R,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 170251580
• Molecular Formula: C35H54O4S
• Molecular Weight: 570.88 g/mol
• Exact Mass: 570.37
• IUPAC Name: (3S,8R,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3C2CC[C@]2(C)[C@@H]([C@H](C)C(C[C@H](O)C(C)(C)C)S(=O)(=O)c4ccccc4)CC[C@@H]32)C1
• InChI: InChI=1S/C35H54O4S/c1-7-35(37)20-18-26-24(22-35)13-14-28-27(26)17-19-34(6)29(15-16-30(28)34)23(2)31(21-32(36)33(3,4)5)40(38,39)25-11-9-8-10-12-25/h8-13,23,26-32,36-37H,7,14-22H2,1-6H3/t23-,26-,27?,28+,29+,30-,31?,32-,34+,35-/m0/s1
• InChIKey: FVGCRVHGMBPHCW-HTYSUUKOSA-N
• XLogP: 7.59
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.88
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
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,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8R,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 170251580) is (3S,8R,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,8R,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3C2CC[C@]2(C)[C@@H]([C@H](C)C(C[C@H](O)C(C)(C)C)S(=O)(=O)c4ccccc4)CC[C@@H]32)C1.

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

The InChIKey is FVGCRVHGMBPHCW-HTYSUUKOSA-N. The full InChI is InChI=1S/C35H54O4S/c1-7-35(37)20-18-26-24(22-35)13-14-28-27(26)17-19-34(6)29(15-16-30(28)34)23(2)31(21-32(36)33(3,4)5)40(38,39)25-11-9-8-10-12-25/h8-13,23,26-32,36-37H,7,14-22H2,1-6H3/t23-,26-,27?,28+,29+,30-,31?,32-,34+,35-/m0/s1.

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

(3S,8R,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 570.88 g/mol, XLogP of 7.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 170251580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).