5.beta.-Chol-1-enic acid, 3-oxo-, methyl ester

SpectraBase Compound ID	EM4J6LnvNte
InChI	InChI=1S/C25H38O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h11,13,16-17,19-22H,5-10,12,14-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,24+,25-/m1/s1
InChIKey	OFWBYWLBFPBYTD-NAMNPDSASA-N Google Search
Mol Weight	386.6 g/mol
Molecular Formula	C25H38O3
Exact Mass	386.282095 g/mol

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SpectraBase Spectrum ID	DyDPpaiEHvJ
Name	5.beta.-Chol-1-enic acid, 3-oxo-, methyl ester
Alternate Name(s)	(4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid methyl ester Methyl 3-oxo-5-.beta.-chol-1-en-24-oate (4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-3-keto-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]valeric acid methyl ester Chol-1-en-24-oic acid, 3-oxo-, methyl ester, (5.beta.)- Methyl (4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxidanylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate Methyl (4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate Methyl (5.beta.)-3-oxochol-1-en-24-oate Methyl 5.beta.-chol-1-en-3-one-24-oate
CAS Registry Number	91667-86-6
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C25H38O3
InChI	InChI=1S/C25H38O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h11,13,16-17,19-22H,5-10,12,14-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,24+,25-/m1/s1
InChIKey	OFWBYWLBFPBYTD-NAMNPDSASA-N
Molecular Weight	386.576 g/mol
SMILES	[C@@]12([C@]([C@@]3(CC[C@]4([C@@]([C@]3(CC2)[H])(C=CC(C4)=O)C)[H])[H])(CC[C@@]1([C@@](CCC(=O)OC)(C)[H])[H])[H])C
SPLASH	splash10-05fr-0900000000-c1c3e69d0eeef5337118
Source of Spectrum	F-43-4155-5
Wiley ID	1362926