5KD

4,4'-{[(3S)-3-(4-methoxyphenyl)cyclohexylidene]methanediyl}diphenol

Created:	2015-10-08
Last modified:	2016-05-04

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1 entries where 5KD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	1
Bond Count	58
Aromatic Bond Count	18

2D diagram of 5KD

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Chemical Component Summary
Name	4,4'-{[(3S)-3-(4-methoxyphenyl)cyclohexylidene]methanediyl}diphenol
Systematic Name (OpenEye OEToolkits)	4-[(4-hydroxyphenyl)-[(3S)-3-(4-methoxyphenyl)cyclohexylidene]methyl]phenol
Formula	C₂₆ H₂₆ O₃
Molecular Weight	386.483
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1)\C(=C2/CC(CCC2)c3ccc(OC)cc3)c4ccc(cc4)O
SMILES	CACTVS	3.385	COc1ccc(cc1)[CH]2CCCC(C2)=C(c3ccc(O)cc3)c4ccc(O)cc4
SMILES	OpenEye OEToolkits	1.9.2	COc1ccc(cc1)C2CCCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2
Canonical SMILES	CACTVS	3.385	COc1ccc(cc1)[C@H]2CCCC(C2)=C(c3ccc(O)cc3)c4ccc(O)cc4
Canonical SMILES	OpenEye OEToolkits	1.9.2	COc1ccc(cc1)[C@H]2CCCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2
InChI	InChI	1.03	InChI=1S/C26H26O3/c1-29-25-15-9-18(10-16-25)21-3-2-4-22(17-21)26(19-5-11-23(27)12-6-19)20-7-13-24(28)14-8-20/h5-16,21,27-28H,2-4,17H2,1H3/t21-/m0/s1
InChIKey	InChI	1.03	GRAXEIZXWPNVOA-NRFANRHFSA-N

Related Resource References

Resource Name	Reference
PubChem	137348370

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