2OB

CHOLESTERYL OLEATE

Created:	2007-01-09
Last modified:	2021-03-13

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3 entries where 2OB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	125
Chiral Atom Count	8
Bond Count	128
Aromatic Bond Count	0

2D diagram of 2OB

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Chemical Component Summary
Name	CHOLESTERYL OLEATE
Synonyms	(3BETA,9BETA,14BETA,17ALPHA)-CHOLEST-5-EN-3-YL (9Z)-OCTADEC-9-ENOATE
Systematic Name (OpenEye OEToolkits)	[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
Formula	C₄₅ H₇₈ O₂
Molecular Weight	651.1
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C)CCCCCCC\C=C/CCCCCCCC
SMILES	CACTVS	3.341	CCCCCCCCC=CCCCCCCCC(=O)O[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CC=C2C1)[CH](C)CCCC(C)C
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
Canonical SMILES	CACTVS	3.341	CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
InChI	InChI	1.03	InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKey	InChI	1.03	RJECHNNFRHZQKU-RMUVNZEASA-N

Related Resource References

Resource Name	Reference
PubChem	5283632
ChEMBL	CHEMBL1097567
ChEBI	CHEBI:46898

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