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

C23H33F3O2 — CID 170097790

IUPAC(2S)-2-[(3S,8S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
SMILESC[C@H](C=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C23H33F3O2/c1-14(13-27)17-6-7-18-16-5-4-15-12-22(28,23(24,25)26)11-10-20(15,2)19(16)8-9-21(17,18)3/h4,13-14,16-19,28H,5-12H2,1-3H3/t14-,16+,17-,18+,19?,20+,21-,22+/m1/s1
InChIKeyJXZBLMKXRLBGOB-KCEMLCOLSA-N
MW398.51 g/mol
LogP5.69
Rot. Bonds2

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

(2S)-2-[(3S,8S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal (PubChem CID 170097790) has the molecular formula C23H33F3O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is (2S)-2-[(3S,8S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(3S,8S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
PubChem CID170097790
Molecular FormulaC23H33F3O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name(2S)-2-[(3S,8S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
SMILESC[C@H](C=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C23H33F3O2/c1-14(13-27)17-6-7-18-16-5-4-15-12-22(28,23(24,25)26)11-10-20(15,2)19(16)8-9-21(17,18)3/h4,13-14,16-19,28H,5-12H2,1-3H3/t14-,16+,17-,18+,19?,20+,21-,22+/m1/s1
InChIKeyJXZBLMKXRLBGOB-KCEMLCOLSA-N
XLogP5.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol);(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 159931909
(3S,8S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 170097791
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-hydroxyspiro[2.5]octan-6-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 166880109
(3S,8S,9S,13R,14S)-3,10,13-trimethyl-17-[(E,2R,5R)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 171929971
(3S,8S,9S,10R,13S,14S,17R)-3-(methoxymethyl)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 134455142
(3S,8S,9S,10R,14S,17R)-3-(methoxymethyl)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 163902220
(3S,8S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxyhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 149441269
2-[(13S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 130253718
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138604567
(2R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 25057172
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-7,7-difluoro-5-hydroxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 135209399
(3S)-3-[3-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol
CID 166880158

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,8S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal?
The IUPAC name of (2S)-2-[(3S,8S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal (CID 170097790) is (2S)-2-[(3S,8S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal.
What is the SMILES notation for (2S)-2-[(3S,8S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal?
The canonical SMILES for (2S)-2-[(3S,8S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal is C[C@H](C=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (2S)-2-[(3S,8S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal?
The InChIKey is JXZBLMKXRLBGOB-KCEMLCOLSA-N. The full InChI is InChI=1S/C23H33F3O2/c1-14(13-27)17-6-7-18-16-5-4-15-12-22(28,23(24,25)26)11-10-20(15,2)19(16)8-9-21(17,18)3/h4,13-14,16-19,28H,5-12H2,1-3H3/t14-,16+,17-,18+,19?,20+,21-,22+/m1/s1.
What are the key properties of (2S)-2-[(3S,8S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal?
(2S)-2-[(3S,8S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal has a molecular weight of 398.51 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,8S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal is sourced from PubChem (CID 170097790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).