0GV

(3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one

Created:	2012-01-13
Last modified:	2021-03-01

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2 entries where 0GV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	73
Chiral Atom Count	8
Bond Count	76
Aromatic Bond Count	0

2D diagram of 0GV

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Chemical Component Summary
Name	(3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one
Synonyms	7-ketocholesterol
Systematic Name (OpenEye OEToolkits)	(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
Formula	C₂₇ H₄₄ O₂
Molecular Weight	400.637
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1C=C4C(C3C1C2C(C(C(C)CCCC(C)C)CC2)(C)CC3)(CCC(O)C4)C
SMILES	CACTVS	3.370	CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](CC[C]12C)[C]4(C)CC[CH](O)CC4=CC3=O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C
Canonical SMILES	CACTVS	3.370	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](O)CC4=CC3=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI	InChI	1.03	InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1
InChIKey	InChI	1.03	YIKKMWSQVKJCOP-ABXCMAEBSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1278177
PubChem	91474
ChEMBL	CHEMBL1278177
ChEBI	CHEBI:64294

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.