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

C28H49F3O3 — CID 162597394

IUPAC4-[(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
SMILESCC[C@H](C)[C@@H](O)[C@@H]1[C@@H](C2(C)CCC(O)CC2)CC[C@]2(C)[C@@H]([C@H](C)CCC(O)C(F)(F)F)CC[C@@H]12
InChIInChI=1S/C28H49F3O3/c1-6-17(2)25(34)24-21(26(4)14-11-19(32)12-15-26)13-16-27(5)20(8-9-22(24)27)18(3)7-10-23(33)28(29,30)31/h17-25,32-34H,6-16H2,1-5H3/t17-,18+,19?,20+,21-,22-,23?,24+,25+,26?,27+/m0/s1
InChIKeyYZCLKPACOOLKSI-FMGTXSKRSA-N
MW490.69 g/mol
LogP6.73
Rot. Bonds8

About 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

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 (PubChem CID 162597394) has the molecular formula C28H49F3O3 and a molecular weight of 490.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID162597394
Molecular FormulaC28H49F3O3
Molecular Weight490.69 g/mol
Exact Mass490.36
IUPAC Name4-[(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
SMILESCC[C@H](C)[C@@H](O)[C@@H]1[C@@H](C2(C)CCC(O)CC2)CC[C@]2(C)[C@@H]([C@H](C)CCC(O)C(F)(F)F)CC[C@@H]12
InChIInChI=1S/C28H49F3O3/c1-6-17(2)25(34)24-21(26(4)14-11-19(32)12-15-26)13-16-27(5)20(8-9-22(24)27)18(3)7-10-23(33)28(29,30)31/h17-25,32-34H,6-16H2,1-5H3/t17-,18+,19?,20+,21-,22-,23?,24+,25+,26?,27+/m0/s1
InChIKeyYZCLKPACOOLKSI-FMGTXSKRSA-N
XLogP6.73
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

(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
[(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
(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
2,16-dimethyl-15-[(2R)-6,6,6-trifluoro-5-methylhexan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-ol
CID 167490027
(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,6S,8S,9S,10R,13R,14S,17R)-6-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 154374864
(3S,9S,13R,14S,17R)-17-[(2R)-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163531547
(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methoxy-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-ol
CID 90375308
(3S,5R,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 126582629
(3R,5S,8R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125029996
(3R,5S)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23425988

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)[C@@H](O)[C@@H]1[C@@H](C2(C)CCC(O)CC2)CC[C@]2(C)[C@@H]([C@H](C)CCC(O)C(F)(F)F)CC[C@@H]12.
What is the InChIKey of 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?
The InChIKey is YZCLKPACOOLKSI-FMGTXSKRSA-N. The full InChI is InChI=1S/C28H49F3O3/c1-6-17(2)25(34)24-21(26(4)14-11-19(32)12-15-26)13-16-27(5)20(8-9-22(24)27)18(3)7-10-23(33)28(29,30)31/h17-25,32-34H,6-16H2,1-5H3/t17-,18+,19?,20+,21-,22-,23?,24+,25+,26?,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 490.69 g/mol, XLogP of 6.73, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162597394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).