3-[2-(benzenesulfonyl)-3-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol

C32H46O5S — CID 170249282

About 3-[2-(benzenesulfonyl)-3-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol

3-[2-(benzenesulfonyl)-3-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol (PubChem CID 170249282) has the molecular formula C32H46O5S and a molecular weight of 542.78 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)-3-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol.

Molecular Properties

• Compound Name: 3-[2-(benzenesulfonyl)-3-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol
• PubChem CID: 170249282
• Molecular Formula: C32H46O5S
• Molecular Weight: 542.78 g/mol
• Exact Mass: 542.31
• IUPAC Name: 3-[2-(benzenesulfonyl)-3-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol
• SMILES: CC12CCC(O)CC1=CCC1C2CCC2(C)C1CC[C@@H]2CC(CC1(O)CCOC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C32H46O5S/c1-30-14-12-24(33)18-22(30)8-10-27-28-11-9-23(31(28,2)15-13-29(27)30)19-26(20-32(34)16-17-37-21-32)38(35,36)25-6-4-3-5-7-25/h3-8,23-24,26-29,33-34H,9-21H2,1-2H3/t23-,24?,26?,27?,28?,29?,30?,31?,32?/m1/s1
• InChIKey: YYBUNBJQPUXSHG-IKYVEZRTSA-N
• XLogP: 5.70
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.78
LogP ≤ 5	5.70
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 3-[2-(benzenesulfonyl)-3-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol?

The IUPAC name of 3-[2-(benzenesulfonyl)-3-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol (CID 170249282) is 3-[2-(benzenesulfonyl)-3-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol.

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

The canonical SMILES for 3-[2-(benzenesulfonyl)-3-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol is CC12CCC(O)CC1=CCC1C2CCC2(C)C1CC[C@@H]2CC(CC1(O)CCOC1)S(=O)(=O)c1ccccc1.

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

The InChIKey is YYBUNBJQPUXSHG-IKYVEZRTSA-N. The full InChI is InChI=1S/C32H46O5S/c1-30-14-12-24(33)18-22(30)8-10-27-28-11-9-23(31(28,2)15-13-29(27)30)19-26(20-32(34)16-17-37-21-32)38(35,36)25-6-4-3-5-7-25/h3-8,23-24,26-29,33-34H,9-21H2,1-2H3/t23-,24?,26?,27?,28?,29?,30?,31?,32?/m1/s1.

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

3-[2-(benzenesulfonyl)-3-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol has a molecular weight of 542.78 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(benzenesulfonyl)-3-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol is sourced from PubChem (CID 170249282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).