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

C32H48O2 — CID 124898761

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

(3S,8S,9S,10R,13R,14R,17S)-17-[(2R,6S)-6-hydroxy-6-phenylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 124898761) has the molecular formula C32H48O2 and a molecular weight of 464.73 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14R,17S)-17-[(2R,6S)-6-hydroxy-6-phenylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13R,14R,17S)-17-[(2R,6S)-6-hydroxy-6-phenylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 124898761
• Molecular Formula: C32H48O2
• Molecular Weight: 464.73 g/mol
• Exact Mass: 464.37
• IUPAC Name: (3S,8S,9S,10R,13R,14R,17S)-17-[(2R,6S)-6-hydroxy-6-phenylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@H](CCC[C@](C)(O)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C32H48O2/c1-22(9-8-18-32(4,34)23-10-6-5-7-11-23)27-14-15-28-26-13-12-24-21-25(33)16-19-30(24,2)29(26)17-20-31(27,28)3/h5-7,10-12,22,25-29,33-34H,8-9,13-21H2,1-4H3/t22-,25+,26+,27+,28-,29+,30+,31-,32+/m1/s1
• InChIKey: UUJFMJBANZOMSO-QRAOYRIYSA-N
• XLogP: 7.64
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.73
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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

The IUPAC name of (3S,8S,9S,10R,13R,14R,17S)-17-[(2R,6S)-6-hydroxy-6-phenylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 124898761) is (3S,8S,9S,10R,13R,14R,17S)-17-[(2R,6S)-6-hydroxy-6-phenylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,8S,9S,10R,13R,14R,17S)-17-[(2R,6S)-6-hydroxy-6-phenylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](CCC[C@](C)(O)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.

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

The InChIKey is UUJFMJBANZOMSO-QRAOYRIYSA-N. The full InChI is InChI=1S/C32H48O2/c1-22(9-8-18-32(4,34)23-10-6-5-7-11-23)27-14-15-28-26-13-12-24-21-25(33)16-19-30(24,2)29(26)17-20-31(27,28)3/h5-7,10-12,22,25-29,33-34H,8-9,13-21H2,1-4H3/t22-,25+,26+,27+,28-,29+,30+,31-,32+/m1/s1.

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

(3S,8S,9S,10R,13R,14R,17S)-17-[(2R,6S)-6-hydroxy-6-phenylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 464.73 g/mol, XLogP of 7.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13R,14R,17S)-17-[(2R,6S)-6-hydroxy-6-phenylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 124898761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).