(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

C31H51F3O2 — CID 170249601

IUPAC(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
SMILESCC(C)C1CCC(O)(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC5[C@](C)(CC[C@@]5(O)C(F)(F)F)[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C31H51F3O2/c1-19(2)21-9-14-29(35,15-10-21)13-8-20(3)23-6-7-24-22-18-26-28(5,25(22)11-12-27(23,24)4)16-17-30(26,36)31(32,33)34/h19-26,35-36H,6-18H2,1-5H3/t20-,21?,22+,23-,24+,25+,26?,27-,28-,29?,30+/m1/s1
InChIKeyPPUVIAKIQWQKFT-YEGTYCQGSA-N
MW512.74 g/mol
LogP8.15
Rot. Bonds5

About (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

(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 (PubChem CID 170249601) has the molecular formula C31H51F3O2 and a molecular weight of 512.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170249601
Molecular FormulaC31H51F3O2
Molecular Weight512.74 g/mol
Exact Mass512.38
IUPAC Name(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
SMILESCC(C)C1CCC(O)(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC5[C@](C)(CC[C@@]5(O)C(F)(F)F)[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C31H51F3O2/c1-19(2)21-9-14-29(35,15-10-21)13-8-20(3)23-6-7-24-22-18-26-28(5,25(22)11-12-27(23,24)4)16-17-30(26,36)31(32,33)34/h19-26,35-36H,6-18H2,1-5H3/t20-,21?,22+,23-,24+,25+,26?,27-,28-,29?,30+/m1/s1
InChIKeyPPUVIAKIQWQKFT-YEGTYCQGSA-N
XLogP8.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

[(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
(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
4-[(3R)-3-[(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]butyl]oxan-4-ol
CID 134451642
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[4-(difluoromethoxy)-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 134451748
(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-4-(4-fluoro-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158627759
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158512392
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-hydroxyspiro[2.5]octan-6-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 166880109
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclohexyl)butan-2-yl]-3-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 139401286
(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
(1S,2S,5R,8S,11R,12S,15R,16R)-5-ethyl-2,16-dimethyl-15-[(2R,5R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecan-5-ol
CID 167490583
(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
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 543630

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C1CCC(O)(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC5[C@](C)(CC[C@@]5(O)C(F)(F)F)[C@H]4CC[C@]23C)CC1.
What is the InChIKey of (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?
The InChIKey is PPUVIAKIQWQKFT-YEGTYCQGSA-N. The full InChI is InChI=1S/C31H51F3O2/c1-19(2)21-9-14-29(35,15-10-21)13-8-20(3)23-6-7-24-22-18-26-28(5,25(22)11-12-27(23,24)4)16-17-30(26,36)31(32,33)34/h19-26,35-36H,6-18H2,1-5H3/t20-,21?,22+,23-,24+,25+,26?,27-,28-,29?,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 512.74 g/mol, XLogP of 8.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170249601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).