(3R,5S,8R,9S,10S,13S,14S)-3-hexyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C25H42O2 — CID 12017210

About (3R,5S,8R,9S,10S,13S,14S)-3-hexyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(3R,5S,8R,9S,10S,13S,14S)-3-hexyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 12017210) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S)-3-hexyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (3R,5S,8R,9S,10S,13S,14S)-3-hexyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 12017210
• Molecular Formula: C25H42O2
• Molecular Weight: 374.61 g/mol
• Exact Mass: 374.32
• IUPAC Name: (3R,5S,8R,9S,10S,13S,14S)-3-hexyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
• SMILES: CCCCCC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
• InChI: InChI=1S/C25H42O2/c1-4-5-6-7-13-25(27)16-15-23(2)18(17-25)8-9-19-20-10-11-22(26)24(20,3)14-12-21(19)23/h18-21,27H,4-17H2,1-3H3/t18-,19-,20-,21-,23-,24-,25+/m0/s1
• InChIKey: SUFKNLCDOHRDMW-SMUKYFJDSA-N
• XLogP: 6.30
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.61
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-3-hexyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-3-hexyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 12017210) is (3R,5S,8R,9S,10S,13S,14S)-3-hexyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S)-3-hexyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S)-3-hexyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is CCCCCC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.

What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S)-3-hexyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The InChIKey is SUFKNLCDOHRDMW-SMUKYFJDSA-N. The full InChI is InChI=1S/C25H42O2/c1-4-5-6-7-13-25(27)16-15-23(2)18(17-25)8-9-19-20-10-11-22(26)24(20,3)14-12-21(19)23/h18-21,27H,4-17H2,1-3H3/t18-,19-,20-,21-,23-,24-,25+/m0/s1.

What are the key properties of (3R,5S,8R,9S,10S,13S,14S)-3-hexyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

(3R,5S,8R,9S,10S,13S,14S)-3-hexyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 374.61 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8R,9S,10S,13S,14S)-3-hexyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 12017210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).