[(4R)-1-cyclohexyl-4-[(1S,2S,5R,6R,9S,10R,13S)-13-hydroxy-6,10-dimethyl-13-(trifluoromethyl)-5-tetracyclo[7.6.0.02,6.010,14]pentadecanyl]pentyl] benzoate

C36H51F3O3 — CID 134451805

IUPAC[(4R)-1-cyclohexyl-4-[(1S,2S,5R,6R,9S,10R,13S)-13-hydroxy-6,10-dimethyl-13-(trifluoromethyl)-5-tetracyclo[7.6.0.02,6.010,14]pentadecanyl]pentyl] benzoate
SMILESC[C@H](CCC(OC(=O)c1ccccc1)C1CCCCC1)[C@H]1CC[C@H]2[C@@H]3CC4[C@](C)(CC[C@@]4(O)C(F)(F)F)[C@H]3CC[C@]12C
InChIInChI=1S/C36H51F3O3/c1-23(14-17-30(24-10-6-4-7-11-24)42-32(40)25-12-8-5-9-13-25)27-15-16-28-26-22-31-34(3,29(26)18-19-33(27,28)2)20-21-35(31,41)36(37,38)39/h5,8-9,12-13,23-24,26-31,41H,4,6-7,10-11,14-22H2,1-3H3/t23-,26+,27-,28+,29+,30?,31?,33-,34-,35+/m1/s1
InChIKeyLSCGBFJMAQBQCG-BTDCEEBBSA-N
MW588.80 g/mol
LogP9.38
Rot. Bonds7

About [(4R)-1-cyclohexyl-4-[(1S,2S,5R,6R,9S,10R,13S)-13-hydroxy-6,10-dimethyl-13-(trifluoromethyl)-5-tetracyclo[7.6.0.02,6.010,14]pentadecanyl]pentyl] benzoate

[(4R)-1-cyclohexyl-4-[(1S,2S,5R,6R,9S,10R,13S)-13-hydroxy-6,10-dimethyl-13-(trifluoromethyl)-5-tetracyclo[7.6.0.02,6.010,14]pentadecanyl]pentyl] benzoate (PubChem CID 134451805) has the molecular formula C36H51F3O3 and a molecular weight of 588.80 g/mol. Its IUPAC name is [(4R)-1-cyclohexyl-4-[(1S,2S,5R,6R,9S,10R,13S)-13-hydroxy-6,10-dimethyl-13-(trifluoromethyl)-5-tetracyclo[7.6.0.02,6.010,14]pentadecanyl]pentyl] benzoate.

Molecular Properties

Compound Name[(4R)-1-cyclohexyl-4-[(1S,2S,5R,6R,9S,10R,13S)-13-hydroxy-6,10-dimethyl-13-(trifluoromethyl)-5-tetracyclo[7.6.0.02,6.010,14]pentadecanyl]pentyl] benzoate
PubChem CID134451805
Molecular FormulaC36H51F3O3
Molecular Weight588.80 g/mol
Exact Mass588.38
IUPAC Name[(4R)-1-cyclohexyl-4-[(1S,2S,5R,6R,9S,10R,13S)-13-hydroxy-6,10-dimethyl-13-(trifluoromethyl)-5-tetracyclo[7.6.0.02,6.010,14]pentadecanyl]pentyl] benzoate
SMILESC[C@H](CCC(OC(=O)c1ccccc1)C1CCCCC1)[C@H]1CC[C@H]2[C@@H]3CC4[C@](C)(CC[C@@]4(O)C(F)(F)F)[C@H]3CC[C@]12C
InChIInChI=1S/C36H51F3O3/c1-23(14-17-30(24-10-6-4-7-11-24)42-32(40)25-12-8-5-9-13-25)27-15-16-28-26-22-31-34(3,29(26)18-19-33(27,28)2)20-21-35(31,41)36(37,38)39/h5,8-9,12-13,23-24,26-31,41H,4,6-7,10-11,14-22H2,1-3H3/t23-,26+,27-,28+,29+,30?,31?,33-,34-,35+/m1/s1
InChIKeyLSCGBFJMAQBQCG-BTDCEEBBSA-N
XLogP9.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.80
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4R)-1-cyclohexyl-4-[(1S,2S,5R,6R,9S,10R,13S)-13-hydroxy-6,10-dimethyl-13-(trifluoromethyl)-5-tetracyclo[7.6.0.02,6.010,14]pentadecanyl]pentyl] benzoate with MolForge

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Related Compounds

(1S,2S,5R,6R,9S,10R,13S)-5-[(2R)-4-(1-hydroxy-4-propan-2-ylcyclohexyl)butan-2-yl]-6,10-dimethyl-13-(trifluoromethyl)tetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol
CID 170249601
[(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
disodium;benzoyl chloride;[(1S,4R)-1-cyclopropyl-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] benzoate;[(1R,4R)-1-cyclopropyl-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] benzoate;[(4R)-1-cyclopropyl-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] benzoate;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-cyclopropyl-5-hydroxypentan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-cyclopropyl-5-hydroxypentan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-cyclopropyl-5-hydroxypentan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methyl thiohypofluorite;dihydroxide
CID 162072127
[(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
[(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate
CID 101006998
[(6R)-6-[(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate
CID 139401182
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
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpentan-1-one
CID 141065738
[(1S,3R,8S,9S,10R,13R,14S,17R)-1-benzoyloxy-17-[(2R,5R)-5-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 22797553
[(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-(2,2-dimethylpropanoyloxy)-6-methylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
CID 11814075
[(2S,3S)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-(2-methylcyclopropyl)butan-2-yl] benzoate
CID 134455220
[(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 70991637

Frequently Asked Questions

What is the IUPAC name of [(4R)-1-cyclohexyl-4-[(1S,2S,5R,6R,9S,10R,13S)-13-hydroxy-6,10-dimethyl-13-(trifluoromethyl)-5-tetracyclo[7.6.0.02,6.010,14]pentadecanyl]pentyl] benzoate?
The IUPAC name of [(4R)-1-cyclohexyl-4-[(1S,2S,5R,6R,9S,10R,13S)-13-hydroxy-6,10-dimethyl-13-(trifluoromethyl)-5-tetracyclo[7.6.0.02,6.010,14]pentadecanyl]pentyl] benzoate (CID 134451805) is [(4R)-1-cyclohexyl-4-[(1S,2S,5R,6R,9S,10R,13S)-13-hydroxy-6,10-dimethyl-13-(trifluoromethyl)-5-tetracyclo[7.6.0.02,6.010,14]pentadecanyl]pentyl] benzoate.
What is the SMILES notation for [(4R)-1-cyclohexyl-4-[(1S,2S,5R,6R,9S,10R,13S)-13-hydroxy-6,10-dimethyl-13-(trifluoromethyl)-5-tetracyclo[7.6.0.02,6.010,14]pentadecanyl]pentyl] benzoate?
The canonical SMILES for [(4R)-1-cyclohexyl-4-[(1S,2S,5R,6R,9S,10R,13S)-13-hydroxy-6,10-dimethyl-13-(trifluoromethyl)-5-tetracyclo[7.6.0.02,6.010,14]pentadecanyl]pentyl] benzoate is C[C@H](CCC(OC(=O)c1ccccc1)C1CCCCC1)[C@H]1CC[C@H]2[C@@H]3CC4[C@](C)(CC[C@@]4(O)C(F)(F)F)[C@H]3CC[C@]12C.
What is the InChIKey of [(4R)-1-cyclohexyl-4-[(1S,2S,5R,6R,9S,10R,13S)-13-hydroxy-6,10-dimethyl-13-(trifluoromethyl)-5-tetracyclo[7.6.0.02,6.010,14]pentadecanyl]pentyl] benzoate?
The InChIKey is LSCGBFJMAQBQCG-BTDCEEBBSA-N. The full InChI is InChI=1S/C36H51F3O3/c1-23(14-17-30(24-10-6-4-7-11-24)42-32(40)25-12-8-5-9-13-25)27-15-16-28-26-22-31-34(3,29(26)18-19-33(27,28)2)20-21-35(31,41)36(37,38)39/h5,8-9,12-13,23-24,26-31,41H,4,6-7,10-11,14-22H2,1-3H3/t23-,26+,27-,28+,29+,30?,31?,33-,34-,35+/m1/s1.
What are the key properties of [(4R)-1-cyclohexyl-4-[(1S,2S,5R,6R,9S,10R,13S)-13-hydroxy-6,10-dimethyl-13-(trifluoromethyl)-5-tetracyclo[7.6.0.02,6.010,14]pentadecanyl]pentyl] benzoate?
[(4R)-1-cyclohexyl-4-[(1S,2S,5R,6R,9S,10R,13S)-13-hydroxy-6,10-dimethyl-13-(trifluoromethyl)-5-tetracyclo[7.6.0.02,6.010,14]pentadecanyl]pentyl] benzoate has a molecular weight of 588.80 g/mol, XLogP of 9.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-1-cyclohexyl-4-[(1S,2S,5R,6R,9S,10R,13S)-13-hydroxy-6,10-dimethyl-13-(trifluoromethyl)-5-tetracyclo[7.6.0.02,6.010,14]pentadecanyl]pentyl] benzoate is sourced from PubChem (CID 134451805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).