(3R,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-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

C28H40F3NO — CID 167349898

IUPAC(3R,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-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
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@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C28H40F3NO/c1-17(14-18-4-9-25(32-16-18)28(29,30)31)23-7-8-24-22-6-5-19-15-26(2,33)12-10-20(19)21(22)11-13-27(23,24)3/h4,9,16-17,19-24,33H,5-8,10-15H2,1-3H3/t17-,19-,20+,21-,22-,23-,24+,26-,27-/m1/s1
InChIKeyFXDJUKYOLFQZJL-GJPWQCRMSA-N
MW463.63 g/mol
LogP7.30
Rot. Bonds3

About (3R,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-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)-3,13-dimethyl-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 167349898) has the molecular formula C28H40F3NO and a molecular weight of 463.63 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-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)-3,13-dimethyl-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 CID167349898
Molecular FormulaC28H40F3NO
Molecular Weight463.63 g/mol
Exact Mass463.31
IUPAC Name(3R,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-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
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@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C28H40F3NO/c1-17(14-18-4-9-25(32-16-18)28(29,30)31)23-7-8-24-22-6-5-19-15-26(2,33)12-10-20(19)21(22)11-13-27(23,24)3/h4,9,16-17,19-24,33H,5-8,10-15H2,1-3H3/t17-,19-,20+,21-,22-,23-,24+,26-,27-/m1/s1
InChIKeyFXDJUKYOLFQZJL-GJPWQCRMSA-N
XLogP7.30
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-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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Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-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)-3,13-dimethyl-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 167349898) is (3R,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-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)-3,13-dimethyl-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)-3,13-dimethyl-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 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@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-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 FXDJUKYOLFQZJL-GJPWQCRMSA-N. The full InChI is InChI=1S/C28H40F3NO/c1-17(14-18-4-9-25(32-16-18)28(29,30)31)23-7-8-24-22-6-5-19-15-26(2,33)12-10-20(19)21(22)11-13-27(23,24)3/h4,9,16-17,19-24,33H,5-8,10-15H2,1-3H3/t17-,19-,20+,21-,22-,23-,24+,26-,27-/m1/s1.
What are the key properties of (3R,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-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)-3,13-dimethyl-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 463.63 g/mol, XLogP of 7.30, 3 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)-3,13-dimethyl-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 167349898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).