17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C27H38O3S — CID 142332880

About 17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 142332880) has the molecular formula C27H38O3S and a molecular weight of 442.67 g/mol. Its IUPAC name is 17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 142332880
• Molecular Formula: C27H38O3S
• Molecular Weight: 442.67 g/mol
• Exact Mass: 442.25
• IUPAC Name: 17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: C[C@H](CS(=O)(=O)c1ccccc1)C1CCC2C3CC=C4CC(O)CCC4C3CCC21C
• InChI: InChI=1S/C27H38O3S/c1-18(17-31(29,30)21-6-4-3-5-7-21)25-12-13-26-24-10-8-19-16-20(28)9-11-22(19)23(24)14-15-27(25,26)2/h3-8,18,20,22-26,28H,9-17H2,1-2H3/t18-,20?,22?,23?,24?,25?,26?,27?/m1/s1
• InChIKey: YQPAXCUPQOGERR-WBCZXSKZSA-N
• XLogP: 5.65
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.67
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of 17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 142332880) is 17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is C[C@H](CS(=O)(=O)c1ccccc1)C1CCC2C3CC=C4CC(O)CCC4C3CCC21C.

What is the InChIKey of 17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is YQPAXCUPQOGERR-WBCZXSKZSA-N. The full InChI is InChI=1S/C27H38O3S/c1-18(17-31(29,30)21-6-4-3-5-7-21)25-12-13-26-24-10-8-19-16-20(28)9-11-22(19)23(24)14-15-27(25,26)2/h3-8,18,20,22-26,28H,9-17H2,1-2H3/t18-,20?,22?,23?,24?,25?,26?,27?/m1/s1.

What are the key properties of 17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 442.67 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 142332880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).