| 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 |
1H Nuclear Magnetic Resonance (NMR) Spectrum
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| SpectraBase Spectrum ID | C3QAXuMTdwn |
|---|---|
| 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 |