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

C30H44F3NO — CID 153221642

IUPAC(3R,5R,8R,9R,10S,13R,14S,17R)-13-methyl-3-propyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)Cc4ccc(C(F)(F)F)nc4)CC[C@@H]32)C1
InChIInChI=1S/C30H44F3NO/c1-4-13-29(35)15-12-22-21(17-29)6-7-24-23(22)11-14-28(3)25(8-9-26(24)28)19(2)16-20-5-10-27(34-18-20)30(31,32)33/h5,10,18-19,21-26,35H,4,6-9,11-17H2,1-3H3/t19-,21-,22+,23-,24-,25-,26+,28-,29-/m1/s1
InChIKeyWNTZNKNUVGGMOM-GZEBGFRMSA-N
MW491.68 g/mol
LogP8.08
Rot. Bonds5

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

(3R,5R,8R,9R,10S,13R,14S,17R)-13-methyl-3-propyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 153221642) has the molecular formula C30H44F3NO and a molecular weight of 491.68 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13R,14S,17R)-13-methyl-3-propyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8R,9R,10S,13R,14S,17R)-13-methyl-3-propyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID153221642
Molecular FormulaC30H44F3NO
Molecular Weight491.68 g/mol
Exact Mass491.34
IUPAC Name(3R,5R,8R,9R,10S,13R,14S,17R)-13-methyl-3-propyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)Cc4ccc(C(F)(F)F)nc4)CC[C@@H]32)C1
InChIInChI=1S/C30H44F3NO/c1-4-13-29(35)15-12-22-21(17-29)6-7-24-23(22)11-14-28(3)25(8-9-26(24)28)19(2)16-20-5-10-27(34-18-20)30(31,32)33/h5,10,18-19,21-26,35H,4,6-9,11-17H2,1-3H3/t19-,21-,22+,23-,24-,25-,26+,28-,29-/m1/s1
InChIKeyWNTZNKNUVGGMOM-GZEBGFRMSA-N
XLogP8.08
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Launch Full Analysis

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,9R,10S,13R,14S,17R)-13-methyl-3-propyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8R,9R,10S,13R,14S,17R)-13-methyl-3-propyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 153221642) is (3R,5R,8R,9R,10S,13R,14S,17R)-13-methyl-3-propyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8R,9R,10S,13R,14S,17R)-13-methyl-3-propyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8R,9R,10S,13R,14S,17R)-13-methyl-3-propyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CCC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)Cc4ccc(C(F)(F)F)nc4)CC[C@@H]32)C1.
What is the InChIKey of (3R,5R,8R,9R,10S,13R,14S,17R)-13-methyl-3-propyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is WNTZNKNUVGGMOM-GZEBGFRMSA-N. The full InChI is InChI=1S/C30H44F3NO/c1-4-13-29(35)15-12-22-21(17-29)6-7-24-23(22)11-14-28(3)25(8-9-26(24)28)19(2)16-20-5-10-27(34-18-20)30(31,32)33/h5,10,18-19,21-26,35H,4,6-9,11-17H2,1-3H3/t19-,21-,22+,23-,24-,25-,26+,28-,29-/m1/s1.
What are the key properties of (3R,5R,8R,9R,10S,13R,14S,17R)-13-methyl-3-propyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5R,8R,9R,10S,13R,14S,17R)-13-methyl-3-propyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 491.68 g/mol, XLogP of 8.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9R,10S,13R,14S,17R)-13-methyl-3-propyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 153221642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).