| SpectraBase Compound ID | 5FFqlPVzULC |
|---|---|
| InChI | InChI=1S/C27H42O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(32-17(2)28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h16,18-23H,6-15H2,1-5H3 |
| InChIKey | XHQVLSIVZIPGLE-UHFFFAOYSA-N |
| Mol Weight | 446.6 g/mol |
| Molecular Formula | C27H42O5 |
| Exact Mass | 446.303224 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | GL7CYx9NfuD |
|---|---|
| Name | Cholan-24-oic acid, 3-(acetyloxy)-12-oxo-, methyl ester, (3.alpha.,5.beta.)- |
| CAS Registry Number | 5143-55-5 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H42O5 |
| InChI | InChI=1S/C27H42O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(32-17(2)28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h16,18-23H,6-15H2,1-5H3 |
| InChIKey | XHQVLSIVZIPGLE-UHFFFAOYSA-N |
| Molecular Weight | 446.628 g/mol |
| SMILES | CC(CCC(=O)OC)C1CCC2C1(C(=O)CC1C2CCC2C1(CCC(C2)OC(=O)C)C)C |
| SPLASH | splash10-001j-0092200000-61be3e9c8990101d7f90 |
| Source of Spectrum | O-13-406-2 |
| Synonyms | Methyl 3-(acetyloxy)-12-oxocholan-24-oate 4-(3-acetoxy-12-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)valeric acid methyl ester 4-(3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid methyl ester 5.beta.-Cholan-24-oic acid, 3.alpha.-hydroxy-12-oxo-, methyl ester, acetate Methyl 3-acetoxy-12-ketocholanate Methyl 4-(3-acetoxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate Methyl 4-(3-acetyloxy-10,13-dimethyl-12-oxidanylidene-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate Methyl 4-(3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate Methyl acetyl-12-ketolithocholate |
| Wiley ID | 1386738 |