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

C34H44O2 — CID 162382712

About (3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxy-3-(4-phenylphenyl)propyl]-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,13S,14S,17S)-17-[(1R)-1-hydroxy-3-(4-phenylphenyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 162382712) has the molecular formula C34H44O2 and a molecular weight of 484.72 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxy-3-(4-phenylphenyl)propyl]-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,13S,14S,17S)-17-[(1R)-1-hydroxy-3-(4-phenylphenyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 162382712
• Molecular Formula: C34H44O2
• Molecular Weight: 484.72 g/mol
• Exact Mass: 484.33
• IUPAC Name: (3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxy-3-(4-phenylphenyl)propyl]-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@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H](O)CCc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C34H44O2/c1-33-20-18-27(35)22-26(33)13-14-28-29-15-16-31(34(29,2)21-19-30(28)33)32(36)17-10-23-8-11-25(12-9-23)24-6-4-3-5-7-24/h3-9,11-13,27-32,35-36H,10,14-22H2,1-2H3/t27-,28-,29-,30-,31+,32+,33-,34-/m0/s1
• InChIKey: AZHIUHVPVLEAIA-FUDPRXSLSA-N
• XLogP: 7.59
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.72
LogP ≤ 5	7.59
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,13S,14S,17S)-17-[(1R)-1-hydroxy-3-(4-phenylphenyl)propyl]-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,13S,14S,17S)-17-[(1R)-1-hydroxy-3-(4-phenylphenyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 162382712) is (3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxy-3-(4-phenylphenyl)propyl]-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,13S,14S,17S)-17-[(1R)-1-hydroxy-3-(4-phenylphenyl)propyl]-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,13S,14S,17S)-17-[(1R)-1-hydroxy-3-(4-phenylphenyl)propyl]-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@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H](O)CCc1ccc(-c2ccccc2)cc1.

What is the InChIKey of (3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxy-3-(4-phenylphenyl)propyl]-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 AZHIUHVPVLEAIA-FUDPRXSLSA-N. The full InChI is InChI=1S/C34H44O2/c1-33-20-18-27(35)22-26(33)13-14-28-29-15-16-31(34(29,2)21-19-30(28)33)32(36)17-10-23-8-11-25(12-9-23)24-6-4-3-5-7-24/h3-9,11-13,27-32,35-36H,10,14-22H2,1-2H3/t27-,28-,29-,30-,31+,32+,33-,34-/m0/s1.

What are the key properties of (3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxy-3-(4-phenylphenyl)propyl]-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,13S,14S,17S)-17-[(1R)-1-hydroxy-3-(4-phenylphenyl)propyl]-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 484.72 g/mol, XLogP of 7.59, 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,13S,14S,17S)-17-[(1R)-1-hydroxy-3-(4-phenylphenyl)propyl]-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 162382712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).