(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-octyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C27H44O — CID 10572117

About (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-octyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-octyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 10572117) has the molecular formula C27H44O and a molecular weight of 384.65 g/mol. Its IUPAC name is (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-octyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-octyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 10572117
• Molecular Formula: C27H44O
• Molecular Weight: 384.65 g/mol
• Exact Mass: 384.34
• IUPAC Name: (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-octyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• SMILES: CCCCCCCC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCCC=C12
• InChI: InChI=1S/C27H44O/c1-4-5-6-7-8-9-12-20-19-21-23-14-15-25(28)27(23,3)18-16-24(21)26(2)17-11-10-13-22(20)26/h13,20-21,23-24H,4-12,14-19H2,1-3H3/t20-,21+,23+,24+,26+,27+/m1/s1
• InChIKey: ULWNKRZBEQGCRF-OSJZSDDUSA-N
• XLogP: 7.89
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.65
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-octyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-octyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 10572117) is (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-octyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-octyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-octyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CCCCCCCC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCCC=C12.

What is the InChIKey of (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-octyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is ULWNKRZBEQGCRF-OSJZSDDUSA-N. The full InChI is InChI=1S/C27H44O/c1-4-5-6-7-8-9-12-20-19-21-23-14-15-25(28)27(23,3)18-16-24(21)26(2)17-11-10-13-22(20)26/h13,20-21,23-24H,4-12,14-19H2,1-3H3/t20-,21+,23+,24+,26+,27+/m1/s1.

What are the key properties of (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-octyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-octyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 384.65 g/mol, XLogP of 7.89, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-octyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 10572117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).