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

C25H35F3N2O2 — CID 70060678

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

1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-2-yl)ethanone (PubChem CID 70060678) has the molecular formula C25H35F3N2O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-2-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-2-yl)ethanone
• PubChem CID: 70060678
• Molecular Formula: C25H35F3N2O2
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.27
• IUPAC Name: 1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-2-yl)ethanone
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4CC(O)(C(F)(F)F)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Cc1ncc[nH]1
• InChI: InChI=1S/C25H35F3N2O2/c1-22-9-10-24(32,25(26,27)28)14-15(22)3-4-16-17-5-6-19(23(17,2)8-7-18(16)22)20(31)13-21-29-11-12-30-21/h11-12,15-19,32H,3-10,13-14H2,1-2H3,(H,29,30)/t15?,16-,17-,18-,19+,22-,23-,24?/m0/s1
• InChIKey: ZLEIVVNFNDHNLU-KPCVWTCPSA-N
• XLogP: 5.47
• TPSA: 65.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-2-yl)ethanone (CID 70060678) is 1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-2-yl)ethanone.

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

The canonical SMILES for 1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-2-yl)ethanone is C[C@]12CC[C@H]3[C@@H](CCC4CC(O)(C(F)(F)F)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Cc1ncc[nH]1.

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

The InChIKey is ZLEIVVNFNDHNLU-KPCVWTCPSA-N. The full InChI is InChI=1S/C25H35F3N2O2/c1-22-9-10-24(32,25(26,27)28)14-15(22)3-4-16-17-5-6-19(23(17,2)8-7-18(16)22)20(31)13-21-29-11-12-30-21/h11-12,15-19,32H,3-10,13-14H2,1-2H3,(H,29,30)/t15?,16-,17-,18-,19+,22-,23-,24?/m0/s1.

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

1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-2-yl)ethanone has a molecular weight of 452.56 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 70060678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).