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

C23H35F3O2 — CID 171642882

IUPAC(2S)-2-[(3R,5R,8R,9R,10S,13R,14S,15S,17R)-3-hydroxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
SMILESC[C@H](C=O)[C@H]1C[C@H](C)[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C23H35F3O2/c1-13-10-19(14(2)12-27)21(3)8-6-17-16-7-9-22(28,23(24,25)26)11-15(16)4-5-18(17)20(13)21/h12-20,28H,4-11H2,1-3H3/t13-,14+,15+,16-,17+,18+,19+,20-,21+,22+/m0/s1
InChIKeyMTOHDXAFCCPRCM-LXDAFUDISA-N
MW400.53 g/mol
LogP5.63
Rot. Bonds2

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

(2S)-2-[(3R,5R,8R,9R,10S,13R,14S,15S,17R)-3-hydroxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal (PubChem CID 171642882) has the molecular formula C23H35F3O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is (2S)-2-[(3R,5R,8R,9R,10S,13R,14S,15S,17R)-3-hydroxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(3R,5R,8R,9R,10S,13R,14S,15S,17R)-3-hydroxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
PubChem CID171642882
Molecular FormulaC23H35F3O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name(2S)-2-[(3R,5R,8R,9R,10S,13R,14S,15S,17R)-3-hydroxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
SMILESC[C@H](C=O)[C@H]1C[C@H](C)[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C23H35F3O2/c1-13-10-19(14(2)12-27)21(3)8-6-17-16-7-9-22(28,23(24,25)26)11-15(16)4-5-18(17)20(13)21/h12-20,28H,4-11H2,1-3H3/t13-,14+,15+,16-,17+,18+,19+,20-,21+,22+/m0/s1
InChIKeyMTOHDXAFCCPRCM-LXDAFUDISA-N
XLogP5.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(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
1-[(13S)-13,15-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanol
CID 171642409
(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
(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
(3R,5R,8R,9R,10S,13R,14S,15S,17R)-17-[(2S,3S)-3,4-dimethoxybutan-2-yl]-3-methoxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 178033614
(5R,8R,9R,10S,13S,14S,17S)-17-(1-hydroxybutyl)-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 155415630
CID 171642992
CID 171642992
1-[(10S)-13,15-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane
CID 171643030
2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetyl bromide
CID 155385205
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
4-[(2S,3S)-3-[(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]-1-methoxybutan-2-yl]oxy-4-oxobutanoic acid
CID 178033611
1-[(3R,5R,9R,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-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 162620431

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R,5R,8R,9R,10S,13R,14S,15S,17R)-3-hydroxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal?
The IUPAC name of (2S)-2-[(3R,5R,8R,9R,10S,13R,14S,15S,17R)-3-hydroxy-13,15-dimethyl-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 171642882) is (2S)-2-[(3R,5R,8R,9R,10S,13R,14S,15S,17R)-3-hydroxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal.
What is the SMILES notation for (2S)-2-[(3R,5R,8R,9R,10S,13R,14S,15S,17R)-3-hydroxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal?
The canonical SMILES for (2S)-2-[(3R,5R,8R,9R,10S,13R,14S,15S,17R)-3-hydroxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal is C[C@H](C=O)[C@H]1C[C@H](C)[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@@H]4[C@H]3CC[C@@]21C.
What is the InChIKey of (2S)-2-[(3R,5R,8R,9R,10S,13R,14S,15S,17R)-3-hydroxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal?
The InChIKey is MTOHDXAFCCPRCM-LXDAFUDISA-N. The full InChI is InChI=1S/C23H35F3O2/c1-13-10-19(14(2)12-27)21(3)8-6-17-16-7-9-22(28,23(24,25)26)11-15(16)4-5-18(17)20(13)21/h12-20,28H,4-11H2,1-3H3/t13-,14+,15+,16-,17+,18+,19+,20-,21+,22+/m0/s1.
What are the key properties of (2S)-2-[(3R,5R,8R,9R,10S,13R,14S,15S,17R)-3-hydroxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal?
(2S)-2-[(3R,5R,8R,9R,10S,13R,14S,15S,17R)-3-hydroxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal has a molecular weight of 400.53 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R,5R,8R,9R,10S,13R,14S,15S,17R)-3-hydroxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal is sourced from PubChem (CID 171642882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).