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5a-Cholestan-3-one
SpectraBase Compound ID 9PyM5iQJQPr
InChI InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey PESKGJQREUXSRR-UXIWKSIVSA-N
Mol Weight 386.7 g/mol
Molecular Formula C27H46O
Exact Mass 386.354866 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 2t6CCy6agjL
Name 5α-Cholestan-3-one
Acquisition Mode SIMULTANEOUS
CAS Registry Number 566-88-1
ChEBI ID 17762
Comments Saturated 5-alpha-cholestan-3-one - Sigma-Aldrich; Solvent CDCl3; pH , temperature 298 K
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C27 H46 O
IUPAC Name (5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one; (5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
InChI InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey PESKGJQREUXSRR-UXIWKSIVSA-N
KEGG Compound ID C03238
PubChem Compound ID 92128
SMILES CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C
Source File Reference bmse000489