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

C37H55F3O3 — CID 134452066

IUPAC[(3R,7R)-7-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethyloctan-3-yl] benzoate
SMILESC[C@H](CCC[C@@H](OC(=O)c1ccccc1)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H55F3O3/c1-24(11-10-14-31(33(2,3)4)43-32(41)25-12-8-7-9-13-25)28-17-18-29-27-16-15-26-23-36(42,37(38,39)40)22-21-34(26,5)30(27)19-20-35(28,29)6/h7-9,12-13,24,26-31,42H,10-11,14-23H2,1-6H3/t24-,26+,27+,28-,29+,30+,31-,34+,35-,36+/m1/s1
InChIKeyCUVBUFLSBRPXKZ-HEPDCUOBSA-N
MW604.84 g/mol
LogP10.02
Rot. Bonds7

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

[(3R,7R)-7-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethyloctan-3-yl] benzoate (PubChem CID 134452066) has the molecular formula C37H55F3O3 and a molecular weight of 604.84 g/mol. Its IUPAC name is [(3R,7R)-7-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethyloctan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,7R)-7-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethyloctan-3-yl] benzoate
PubChem CID134452066
Molecular FormulaC37H55F3O3
Molecular Weight604.84 g/mol
Exact Mass604.41
IUPAC Name[(3R,7R)-7-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethyloctan-3-yl] benzoate
SMILESC[C@H](CCC[C@@H](OC(=O)c1ccccc1)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H55F3O3/c1-24(11-10-14-31(33(2,3)4)43-32(41)25-12-8-7-9-13-25)28-17-18-29-27-16-15-26-23-36(42,37(38,39)40)22-21-34(26,5)30(27)19-20-35(28,29)6/h7-9,12-13,24,26-31,42H,10-11,14-23H2,1-6H3/t24-,26+,27+,28-,29+,30+,31-,34+,35-,36+/m1/s1
InChIKeyCUVBUFLSBRPXKZ-HEPDCUOBSA-N
XLogP10.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.84
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

potassium;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;[(3S,6R)-6-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate;hydroxide
CID 163792014
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,6S)-6-hydroxy-7,7-dimethyloctan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134452113
[(3S,6R)-6-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate
CID 157469525
(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 170909497
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451625
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451606
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451615
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,6R)-4-(benzenesulfonyl)-6-hydroxy-7,7-dimethyloctan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134452048
17-(5-hydroxy-5-methylheptan-2-yl)-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123338130
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclohexyl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451801
(1S,3R,4S)-4-[(3S,5S,9S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-phenylpentane-1,3-diol
CID 163584333
(1R,3R,4S)-4-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-phenylpentane-1,3-diol
CID 134455049

Frequently Asked Questions

What is the IUPAC name of [(3R,7R)-7-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethyloctan-3-yl] benzoate?
The IUPAC name of [(3R,7R)-7-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethyloctan-3-yl] benzoate (CID 134452066) is [(3R,7R)-7-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethyloctan-3-yl] benzoate.
What is the SMILES notation for [(3R,7R)-7-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethyloctan-3-yl] benzoate?
The canonical SMILES for [(3R,7R)-7-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethyloctan-3-yl] benzoate is C[C@H](CCC[C@@H](OC(=O)c1ccccc1)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3R,7R)-7-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethyloctan-3-yl] benzoate?
The InChIKey is CUVBUFLSBRPXKZ-HEPDCUOBSA-N. The full InChI is InChI=1S/C37H55F3O3/c1-24(11-10-14-31(33(2,3)4)43-32(41)25-12-8-7-9-13-25)28-17-18-29-27-16-15-26-23-36(42,37(38,39)40)22-21-34(26,5)30(27)19-20-35(28,29)6/h7-9,12-13,24,26-31,42H,10-11,14-23H2,1-6H3/t24-,26+,27+,28-,29+,30+,31-,34+,35-,36+/m1/s1.
What are the key properties of [(3R,7R)-7-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethyloctan-3-yl] benzoate?
[(3R,7R)-7-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethyloctan-3-yl] benzoate has a molecular weight of 604.84 g/mol, XLogP of 10.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7R)-7-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethyloctan-3-yl] benzoate is sourced from PubChem (CID 134452066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).