(3R,5R,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2S)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C29H42F3NO — CID 146659424

IUPAC(3R,5R,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2S)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@H](Cc1ccc(C(F)(F)F)nc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H42F3NO/c1-18(15-19-5-10-25(33-17-19)29(30,31)32)22-8-9-23-21-7-6-20-16-26(2,34)13-14-27(20,3)24(21)11-12-28(22,23)4/h5,10,17-18,20-24,34H,6-9,11-16H2,1-4H3/t18-,20+,21-,22+,23-,24-,26+,27-,28+/m0/s1
InChIKeyUKFUOQTYWVWPGB-PRANVLATSA-N
MW477.66 g/mol
LogP7.69
Rot. Bonds3

About (3R,5R,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2S)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3R,5R,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2S)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 146659424) has the molecular formula C29H42F3NO and a molecular weight of 477.66 g/mol. Its IUPAC name is (3R,5R,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2S)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2S)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID146659424
Molecular FormulaC29H42F3NO
Molecular Weight477.66 g/mol
Exact Mass477.32
IUPAC Name(3R,5R,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2S)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@H](Cc1ccc(C(F)(F)F)nc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H42F3NO/c1-18(15-19-5-10-25(33-17-19)29(30,31)32)22-8-9-23-21-7-6-20-16-26(2,34)13-14-27(20,3)24(21)11-12-28(22,23)4/h5,10,17-18,20-24,34H,6-9,11-16H2,1-4H3/t18-,20+,21-,22+,23-,24-,26+,27-,28+/m0/s1
InChIKeyUKFUOQTYWVWPGB-PRANVLATSA-N
XLogP7.69
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.66
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,5R,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2S)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

Abiraterone
CID 132971
(3R,5S,10S,13S)-10,13-Dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44461377
US9611270, Example 33
CID 118858334
Abiraterone Impurity 89
CID 10247264
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-4-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10450499
(3S,10R,13S,17S)-10,13-Dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44461174
(3S,8R,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118618017
(1S,2R,5S,7R,9R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-ylpentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-ol
CID 126761305
(3S,5S,8R,9S,10S,13S,14S,17S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145955786
(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57519533
3-beta-Hydroxy-5beta-Abi
CID 122535728
3-alpha-Hydroxy-5beta-Abi
CID 122535729

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2S)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2S)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 146659424) is (3R,5R,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2S)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2S)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2S)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is C[C@@H](Cc1ccc(C(F)(F)F)nc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5R,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2S)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is UKFUOQTYWVWPGB-PRANVLATSA-N. The full InChI is InChI=1S/C29H42F3NO/c1-18(15-19-5-10-25(33-17-19)29(30,31)32)22-8-9-23-21-7-6-20-16-26(2,34)13-14-27(20,3)24(21)11-12-28(22,23)4/h5,10,17-18,20-24,34H,6-9,11-16H2,1-4H3/t18-,20+,21-,22+,23-,24-,26+,27-,28+/m0/s1.
What are the key properties of (3R,5R,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2S)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3R,5R,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2S)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 477.66 g/mol, XLogP of 7.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2S)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 146659424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).