(2S,5R)-5-[(3R,3aR,5aS,6S,7S,9bS)-7-butyl-6-ethyl-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-1,1,1-trifluorohexan-2-ol

C27H47F3O — CID 138510823

IUPAC(2S,5R)-5-[(3R,3aR,5aS,6S,7S,9bS)-7-butyl-6-ethyl-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-1,1,1-trifluorohexan-2-ol
SMILESCCCC[C@H]1CCC2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CC[C@H](O)C(F)(F)F)CC[C@@H]23)[C@@]1(C)CC
InChIInChI=1S/C27H47F3O/c1-6-8-9-19-11-12-20-22-14-13-21(18(3)10-15-24(31)27(28,29)30)26(22,5)17-16-23(20)25(19,4)7-2/h18-24,31H,6-17H2,1-5H3/t18-,19+,20?,21-,22+,23+,24+,25+,26-/m1/s1
InChIKeyVJTKAMFRWOSEDW-BWONIXSNSA-N
MW444.67 g/mol
LogP8.40
Rot. Bonds8

About (2S,5R)-5-[(3R,3aR,5aS,6S,7S,9bS)-7-butyl-6-ethyl-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-1,1,1-trifluorohexan-2-ol

(2S,5R)-5-[(3R,3aR,5aS,6S,7S,9bS)-7-butyl-6-ethyl-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-1,1,1-trifluorohexan-2-ol (PubChem CID 138510823) has the molecular formula C27H47F3O and a molecular weight of 444.67 g/mol. Its IUPAC name is (2S,5R)-5-[(3R,3aR,5aS,6S,7S,9bS)-7-butyl-6-ethyl-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-1,1,1-trifluorohexan-2-ol.

Molecular Properties

Compound Name(2S,5R)-5-[(3R,3aR,5aS,6S,7S,9bS)-7-butyl-6-ethyl-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-1,1,1-trifluorohexan-2-ol
PubChem CID138510823
Molecular FormulaC27H47F3O
Molecular Weight444.67 g/mol
Exact Mass444.36
IUPAC Name(2S,5R)-5-[(3R,3aR,5aS,6S,7S,9bS)-7-butyl-6-ethyl-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-1,1,1-trifluorohexan-2-ol
SMILESCCCC[C@H]1CCC2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CC[C@H](O)C(F)(F)F)CC[C@@H]23)[C@@]1(C)CC
InChIInChI=1S/C27H47F3O/c1-6-8-9-19-11-12-20-22-14-13-21(18(3)10-15-24(31)27(28,29)30)26(22,5)17-16-23(20)25(19,4)7-2/h18-24,31H,6-17H2,1-5H3/t18-,19+,20?,21-,22+,23+,24+,25+,26-/m1/s1
InChIKeyVJTKAMFRWOSEDW-BWONIXSNSA-N
XLogP8.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.67
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (2S,5R)-5-[(3R,3aR,5aS,6S,7S,9bS)-7-butyl-6-ethyl-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-1,1,1-trifluorohexan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11260005
3-ethyl-10,13-dimethyl-17-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 123158715
(6R)-6-[(5S,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]heptan-3-ol
CID 141445319
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138604567
4-[(1R,3aS,4R,5S,7aR)-4-[(1R,2S)-1-hydroxy-2-methylbutyl]-7a-methyl-1-[(2R)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methylcyclohexan-1-ol
CID 162597394
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-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 159102592
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-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 159102593
2-[(3aR,6S,7S)-7-(2-aminoethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]ethanol;ethane
CID 145097583
2-[(3R,3aR,5aS,6S,9aR,9bS)-6-(carboxymethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
CID 22296627
2-[(3R,3aR,5aS,6S,7R,9aR,9bS)-6-(carboxymethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
CID 21155369
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[(3R,3aR,5aS,6S,7S,9bS)-7-butyl-6-ethyl-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-1,1,1-trifluorohexan-2-ol?
The IUPAC name of (2S,5R)-5-[(3R,3aR,5aS,6S,7S,9bS)-7-butyl-6-ethyl-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-1,1,1-trifluorohexan-2-ol (CID 138510823) is (2S,5R)-5-[(3R,3aR,5aS,6S,7S,9bS)-7-butyl-6-ethyl-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-1,1,1-trifluorohexan-2-ol.
What is the SMILES notation for (2S,5R)-5-[(3R,3aR,5aS,6S,7S,9bS)-7-butyl-6-ethyl-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-1,1,1-trifluorohexan-2-ol?
The canonical SMILES for (2S,5R)-5-[(3R,3aR,5aS,6S,7S,9bS)-7-butyl-6-ethyl-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-1,1,1-trifluorohexan-2-ol is CCCC[C@H]1CCC2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CC[C@H](O)C(F)(F)F)CC[C@@H]23)[C@@]1(C)CC.
What is the InChIKey of (2S,5R)-5-[(3R,3aR,5aS,6S,7S,9bS)-7-butyl-6-ethyl-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-1,1,1-trifluorohexan-2-ol?
The InChIKey is VJTKAMFRWOSEDW-BWONIXSNSA-N. The full InChI is InChI=1S/C27H47F3O/c1-6-8-9-19-11-12-20-22-14-13-21(18(3)10-15-24(31)27(28,29)30)26(22,5)17-16-23(20)25(19,4)7-2/h18-24,31H,6-17H2,1-5H3/t18-,19+,20?,21-,22+,23+,24+,25+,26-/m1/s1.
What are the key properties of (2S,5R)-5-[(3R,3aR,5aS,6S,7S,9bS)-7-butyl-6-ethyl-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-1,1,1-trifluorohexan-2-ol?
(2S,5R)-5-[(3R,3aR,5aS,6S,7S,9bS)-7-butyl-6-ethyl-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-1,1,1-trifluorohexan-2-ol has a molecular weight of 444.67 g/mol, XLogP of 8.40, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[(3R,3aR,5aS,6S,7S,9bS)-7-butyl-6-ethyl-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-1,1,1-trifluorohexan-2-ol is sourced from PubChem (CID 138510823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).