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

C24H33F3N2O2 — CID 118965658

IUPAC1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-5-yl)ethanone
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)Cc1cnc[nH]1
InChIInChI=1S/C24H33F3N2O2/c1-22-8-6-17-16-7-9-23(31,24(25,26)27)11-14(16)2-3-18(17)19(22)4-5-20(22)21(30)10-15-12-28-13-29-15/h12-14,16-20,31H,2-11H2,1H3,(H,28,29)/t14-,16+,17-,18-,19+,20-,22+,23-/m1/s1
InChIKeySTGOORMCMVIQCI-LBNWZJPWSA-N
MW438.53 g/mol
LogP5.08
Rot. Bonds3

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

1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-5-yl)ethanone (PubChem CID 118965658) has the molecular formula C24H33F3N2O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-5-yl)ethanone
PubChem CID118965658
Molecular FormulaC24H33F3N2O2
Molecular Weight438.53 g/mol
Exact Mass438.25
IUPAC Name1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-5-yl)ethanone
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)Cc1cnc[nH]1
InChIInChI=1S/C24H33F3N2O2/c1-22-8-6-17-16-7-9-23(31,24(25,26)27)11-14(16)2-3-18(17)19(22)4-5-20(22)21(30)10-15-12-28-13-29-15/h12-14,16-20,31H,2-11H2,1H3,(H,28,29)/t14-,16+,17-,18-,19+,20-,22+,23-/m1/s1
InChIKeySTGOORMCMVIQCI-LBNWZJPWSA-N
XLogP5.08
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-5-yl)ethanone
CID 118965661
1-(5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl)-2-(1H-imidazol-5-yl)ethanone
CID 123157433
(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 134175699
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-phosphanyloxyethanone
CID 118447376
disodium;[2-[(5R,10S,13S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate
CID 70086319
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-thiophen-2-ylethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1H-pyrazol-5-yl)ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-thiophen-2-ylethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-thiophen-2-ylethanone
CID 160975963
1-[3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone
CID 123264888
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
1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 123942674
(3R,5R,8R,9R,10S,13S,14S,17R)-17-[(2S,3R)-4-fluoro-3-hydroxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 178182832
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyridin-2-ylethanone
CID 86296844
(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 171643162

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-5-yl)ethanone?
The IUPAC name of 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-5-yl)ethanone (CID 118965658) is 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-5-yl)ethanone.
What is the SMILES notation for 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-5-yl)ethanone?
The canonical SMILES for 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-5-yl)ethanone is C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)Cc1cnc[nH]1.
What is the InChIKey of 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-5-yl)ethanone?
The InChIKey is STGOORMCMVIQCI-LBNWZJPWSA-N. The full InChI is InChI=1S/C24H33F3N2O2/c1-22-8-6-17-16-7-9-23(31,24(25,26)27)11-14(16)2-3-18(17)19(22)4-5-20(22)21(30)10-15-12-28-13-29-15/h12-14,16-20,31H,2-11H2,1H3,(H,28,29)/t14-,16+,17-,18-,19+,20-,22+,23-/m1/s1.
What are the key properties of 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-5-yl)ethanone?
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-5-yl)ethanone has a molecular weight of 438.53 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-5-yl)ethanone is sourced from PubChem (CID 118965658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).