| SpectraBase Compound ID | InjGpolo0ZW |
|---|---|
| InChI | InChI=1S/C27H42O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(29)12-13-26(18,3)23(20)15-24(27(21,22)4)32-17(2)28/h16,18,20-24H,6-15H2,1-5H3/t16-,18-,20+,21-,22+,23+,24+,26+,27-/m1/s1 |
| InChIKey | KNHGHMDIHVHLKX-DVZLRXIUSA-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 | EnxdthKgKpa |
|---|---|
| Name | Methyl 12-(acetyloxy)-3-oxocholan-24-oate |
| CAS Registry Number | 7753-75-5 |
| 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(29)12-13-26(18,3)23(20)15-24(27(21,22)4)32-17(2)28/h16,18,20-24H,6-15H2,1-5H3/t16-,18-,20+,21-,22+,23+,24+,26+,27-/m1/s1 |
| InChIKey | KNHGHMDIHVHLKX-DVZLRXIUSA-N |
| Molecular Weight | 446.628 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@]4([C@@]([C@]3(C[C@@]2(OC(=O)C)[H])[H])(CCC(=O)C4)C)[H])[H])(CC[C@@]1([C@@](CCC(=O)OC)(C)[H])[H])[H])C |
| SPLASH | splash10-0zmj-0930000000-135316d249ba2e10fe12 |
| Source of Spectrum | W5-35419-30117-30117 |
| Synonyms | (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-acetoxy-3-keto-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid methyl ester (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid methyl ester Methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-acetoxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate Methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-10,13-dimethyl-3-oxidanylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate Methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate |
| Wiley ID | 1386735 |