5CE

(1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol

Created:	2015-09-04
Last modified:	2016-05-04

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1 entries where 5CE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	4
Bond Count	45
Aromatic Bond Count	6

2D diagram of 5CE

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Chemical Component Summary
Name	(1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol
Systematic Name (OpenEye OEToolkits)	(1S,3aR,5S,7aS)-7a-methyl-5-[4-oxidanyl-2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
Formula	C₁₇ H₂₁ F₃ O₂
Molecular Weight	314.343
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(c(cc1O)C(F)(F)F)C3CC2CCC(C2(CC3)C)O
SMILES	CACTVS	3.385	C[C]12CC[CH](C[CH]1CC[CH]2O)c3ccc(O)cc3C(F)(F)F
SMILES	OpenEye OEToolkits	1.9.2	CC12CCC(CC1CCC2O)c3ccc(cc3C(F)(F)F)O
Canonical SMILES	CACTVS	3.385	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(O)cc3C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.9.2	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(cc3C(F)(F)F)O
InChI	InChI	1.03	InChI=1S/C17H21F3O2/c1-16-7-6-10(8-11(16)2-5-15(16)22)13-4-3-12(21)9-14(13)17(18,19)20/h3-4,9-11,15,21-22H,2,5-8H2,1H3/t10-,11+,15-,16-/m0/s1
InChIKey	InChI	1.03	XVVWOISMGPCHID-OJXGSEEGSA-N

Related Resource References

Resource Name	Reference
PubChem	50940843
ChEMBL	CHEMBL1650941

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