(8R,9S,10R,13S,14S,15S)-15-hexyl-4-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C25H38O3 — CID 14234175

About (8R,9S,10R,13S,14S,15S)-15-hexyl-4-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S,15S)-15-hexyl-4-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 14234175) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,15S)-15-hexyl-4-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

• Compound Name: (8R,9S,10R,13S,14S,15S)-15-hexyl-4-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
• PubChem CID: 14234175
• Molecular Formula: C25H38O3
• Molecular Weight: 386.58 g/mol
• Exact Mass: 386.28
• IUPAC Name: (8R,9S,10R,13S,14S,15S)-15-hexyl-4-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
• SMILES: CCCCCC[C@H]1CC(=O)[C@@]2(C)CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@H]12
• InChI: InChI=1S/C25H38O3/c1-4-5-6-7-8-16-15-21(27)25(3)13-11-18-17(22(16)25)9-10-19-23(28)20(26)12-14-24(18,19)2/h16-18,22,28H,4-15H2,1-3H3/t16-,17+,18-,22-,24+,25+/m0/s1
• InChIKey: WNSYJYQZOLSMFX-CFSYWCJFSA-N
• XLogP: 6.17
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.58
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,15S)-15-hexyl-4-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?

The IUPAC name of (8R,9S,10R,13S,14S,15S)-15-hexyl-4-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 14234175) is (8R,9S,10R,13S,14S,15S)-15-hexyl-4-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

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

The canonical SMILES for (8R,9S,10R,13S,14S,15S)-15-hexyl-4-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is CCCCCC[C@H]1CC(=O)[C@@]2(C)CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@H]12.

What is the InChIKey of (8R,9S,10R,13S,14S,15S)-15-hexyl-4-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?

The InChIKey is WNSYJYQZOLSMFX-CFSYWCJFSA-N. The full InChI is InChI=1S/C25H38O3/c1-4-5-6-7-8-16-15-21(27)25(3)13-11-18-17(22(16)25)9-10-19-23(28)20(26)12-14-24(18,19)2/h16-18,22,28H,4-15H2,1-3H3/t16-,17+,18-,22-,24+,25+/m0/s1.

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

(8R,9S,10R,13S,14S,15S)-15-hexyl-4-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 386.58 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10R,13S,14S,15S)-15-hexyl-4-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 14234175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).