John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=6gaiCDNIQUa SpectraBase Spectrum ID=JpHtIUldPQO

(accessed ).
4,5-Secocholestan-4-oic acid, 5-oxo-
SpectraBase Compound ID 6gaiCDNIQUa
InChI InChI=1S/C27H46O3/c1-18(2)8-6-9-19(3)21-12-13-22-20-11-14-24(28)27(5,16-7-10-25(29)30)23(20)15-17-26(21,22)4/h18-23H,6-17H2,1-5H3,(H,29,30)
InChIKey OWWVTPOEWPWAJU-UHFFFAOYSA-N
Mol Weight 418.7 g/mol
Molecular Formula C27H46O3
Exact Mass 418.344696 g/mol

Mass Spectrum (MS)

Mass Spectrum (MS)

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SpectraBase Spectrum ID JpHtIUldPQO
Name 4,5-Secocholestan-4-oic acid, 5-oxo-
Alternate Name(s) 4-[3-(1,5-Dimethylhexyl)-3a,6-dimethyl-7-oxododecahydro-1H-cyclopenta[a]naphthalen-6-yl]butanoic acid 4-[3-(1,5-dimethylhexyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]butanoic acid 4-[3-(1,5-dimethylhexyl)-7-keto-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrobenz[e]inden-6-yl]butyric acid 4-[3a,6-dimethyl-3-(6-methylheptan-2-yl)-7-oxidanylidene-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]butanoic acid 4-[3a,6-dimethyl-3-(6-methylheptan-2-yl)-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]butanoic acid
CAS Registry Number 53512-58-6
Classification Cholestane steroids
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Formula C27H46O3
InChI InChI=1S/C27H46O3/c1-18(2)8-6-9-19(3)21-12-13-22-20-11-14-24(28)27(5,16-7-10-25(29)30)23(20)15-17-26(21,22)4/h18-23H,6-17H2,1-5H3,(H,29,30)
InChIKey OWWVTPOEWPWAJU-UHFFFAOYSA-N
SPLASH splash10-00kb-0098500000-3fa9d32f21be112794f2
Source of Spectrum O8-0-1-0
SpectraBase Batch ID FOlprttWOVP