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

C30H44O2 — CID 99572671

About (3S,8S,9S,10R,13R,14S,17R)-17-[(2S,5S)-5-hydroxy-5-phenylpentan-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,14S,17R)-17-[(2S,5S)-5-hydroxy-5-phenylpentan-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 99572671) has the molecular formula C30H44O2 and a molecular weight of 436.68 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-17-[(2S,5S)-5-hydroxy-5-phenylpentan-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,14S,17R)-17-[(2S,5S)-5-hydroxy-5-phenylpentan-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: 99572671
• Molecular Formula: C30H44O2
• Molecular Weight: 436.68 g/mol
• Exact Mass: 436.33
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2S,5S)-5-hydroxy-5-phenylpentan-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](CC[C@H](O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C30H44O2/c1-20(9-14-28(32)21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-19-23(31)15-17-29(22,2)27(24)16-18-30(25,26)3/h4-8,10,20,23-28,31-32H,9,11-19H2,1-3H3/t20-,23-,24-,25+,26-,27-,28-,29-,30+/m0/s1
• InChIKey: PRJNMBBZEPYCTP-OMAREYFJSA-N
• XLogP: 7.08
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.68
LogP ≤ 5	7.08
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,14S,17R)-17-[(2S,5S)-5-hydroxy-5-phenylpentan-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,14S,17R)-17-[(2S,5S)-5-hydroxy-5-phenylpentan-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 99572671) is (3S,8S,9S,10R,13R,14S,17R)-17-[(2S,5S)-5-hydroxy-5-phenylpentan-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,14S,17R)-17-[(2S,5S)-5-hydroxy-5-phenylpentan-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,14S,17R)-17-[(2S,5S)-5-hydroxy-5-phenylpentan-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](CC[C@H](O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-17-[(2S,5S)-5-hydroxy-5-phenylpentan-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 PRJNMBBZEPYCTP-OMAREYFJSA-N. The full InChI is InChI=1S/C30H44O2/c1-20(9-14-28(32)21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-19-23(31)15-17-29(22,2)27(24)16-18-30(25,26)3/h4-8,10,20,23-28,31-32H,9,11-19H2,1-3H3/t20-,23-,24-,25+,26-,27-,28-,29-,30+/m0/s1.

What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-17-[(2S,5S)-5-hydroxy-5-phenylpentan-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,14S,17R)-17-[(2S,5S)-5-hydroxy-5-phenylpentan-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 436.68 g/mol, XLogP of 7.08, 5 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,14S,17R)-17-[(2S,5S)-5-hydroxy-5-phenylpentan-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 99572671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).