JY

3-(2-{4-[2-(5-HYDROXY-2-METHYLENE-CYCLOHEXYLIDENE)-ETHYLIDENE]-7A-METHYL-OCTAHYDRO-INDEN-1-YL}-PROPYL)-PHENOL

Created:	2001-06-06
Last modified:	2020-06-05

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1 entries where JY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	5
Bond Count	71
Aromatic Bond Count	6

2D diagram of JY

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Chemical Component Summary
Name	3-(2-{4-[2-(5-HYDROXY-2-METHYLENE-CYCLOHEXYLIDENE)-ETHYLIDENE]-7A-METHYL-OCTAHYDRO-INDEN-1-YL}-PROPYL)-PHENOL
Synonyms	22-(M-HYDROXYPHENYL)-23,24,25,26,27-PENTANOR VITAMIN D3
Systematic Name (OpenEye OEToolkits)	3-[(2R)-2-[(1R,3aS,4E,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]phenol
Formula	C₂₈ H₃₈ O₂
Molecular Weight	406.6
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC4CC(=C/C=C2\CCCC3(C)C(C(C)Cc1cccc(O)c1)CCC23)/C(=C)CC4
SMILES	CACTVS	3.341	C[CH](Cc1cccc(O)c1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)CCC4=C
SMILES	OpenEye OEToolkits	1.5.0	CC(Cc1cccc(c1)O)C2CCC3C2(CCCC3=CC=C4CC(CCC4=C)O)C
Canonical SMILES	CACTVS	3.341	C[C@H](Cc1cccc(O)c1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4/C[C@@H](O)CCC4=C
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@H](Cc1cccc(c1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](CCC4=C)O)C
InChI	InChI	1.03	InChI=1S/C28H38O2/c1-19-9-12-25(30)18-23(19)11-10-22-7-5-15-28(3)26(13-14-27(22)28)20(2)16-21-6-4-8-24(29)17-21/h4,6,8,10-11,17,20,25-27,29-30H,1,5,7,9,12-16,18H2,2-3H3/b22-10+,23-11-/t20-,25+,26-,27+,28-/m1/s1
InChIKey	InChI	1.03	FUULLJKQLABNSA-YPMWTJJSSA-N

Related Resource References

Resource Name	Reference
PubChem	5288656

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.