(8R,9R,10S,13R,14S)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C23H38O — CID 118905300

About (8R,9R,10S,13R,14S)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(8R,9R,10S,13R,14S)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 118905300) has the molecular formula C23H38O and a molecular weight of 330.56 g/mol. Its IUPAC name is (8R,9R,10S,13R,14S)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8R,9R,10S,13R,14S)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 118905300
• Molecular Formula: C23H38O
• Molecular Weight: 330.56 g/mol
• Exact Mass: 330.29
• IUPAC Name: (8R,9R,10S,13R,14S)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC[C@@H](C)C1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C23H38O/c1-5-15(2)19-8-9-20-18-7-6-16-14-17(24)10-12-22(16,3)21(18)11-13-23(19,20)4/h15-16,18-21H,5-14H2,1-4H3/t15-,16?,18+,19?,20+,21-,22+,23-/m1/s1
• InChIKey: HWSGXTVWZDYURF-NIAAAZBMSA-N
• XLogP: 6.26
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	330.56
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of (8R,9R,10S,13R,14S)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 118905300) is (8R,9R,10S,13R,14S)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (8R,9R,10S,13R,14S)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CC[C@@H](C)C1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C.

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

The InChIKey is HWSGXTVWZDYURF-NIAAAZBMSA-N. The full InChI is InChI=1S/C23H38O/c1-5-15(2)19-8-9-20-18-7-6-16-14-17(24)10-12-22(16,3)21(18)11-13-23(19,20)4/h15-16,18-21H,5-14H2,1-4H3/t15-,16?,18+,19?,20+,21-,22+,23-/m1/s1.

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

(8R,9R,10S,13R,14S)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 330.56 g/mol, XLogP of 6.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10S,13R,14S)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 118905300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).