(5S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one

C24H38O — CID 22295001

About (5S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one

(5S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one (PubChem CID 22295001) has the molecular formula C24H38O and a molecular weight of 342.57 g/mol. Its IUPAC name is (5S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one.

Molecular Properties

• Compound Name: (5S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
• PubChem CID: 22295001
• Molecular Formula: C24H38O
• Molecular Weight: 342.57 g/mol
• Exact Mass: 342.29
• IUPAC Name: (5S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
• SMILES: CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4CCCC[C@]4(C)[C@H]3CC(=O)[C@]12C
• InChI: InChI=1S/C24H38O/c1-5-8-16(2)19-12-13-20-18-11-10-17-9-6-7-14-23(17,3)21(18)15-22(25)24(19,20)4/h11,16-17,19-21H,5-10,12-15H2,1-4H3/t16-,17+,19-,20+,21+,23+,24-/m1/s1
• InChIKey: JNSGQGNGPMYRSB-FTLZCDAUSA-N
• XLogP: 6.57
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	342.57
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?

The IUPAC name of (5S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one (CID 22295001) is (5S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one.

What is the SMILES notation for (5S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?

The canonical SMILES for (5S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one is CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4CCCC[C@]4(C)[C@H]3CC(=O)[C@]12C.

What is the InChIKey of (5S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?

The InChIKey is JNSGQGNGPMYRSB-FTLZCDAUSA-N. The full InChI is InChI=1S/C24H38O/c1-5-8-16(2)19-12-13-20-18-11-10-17-9-6-7-14-23(17,3)21(18)15-22(25)24(19,20)4/h11,16-17,19-21H,5-10,12-15H2,1-4H3/t16-,17+,19-,20+,21+,23+,24-/m1/s1.

What are the key properties of (5S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?

(5S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one has a molecular weight of 342.57 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one is sourced from PubChem (CID 22295001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).