| SpectraBase Compound ID | C7cUkRf75qr |
|---|---|
| InChI | InChI=1S/C28H48O4/c1-17(7-12-25(31)32-26(2,3)4)21-10-11-22-20-9-8-18-15-19(29)13-14-27(18,5)23(20)16-24(30)28(21,22)6/h17-24,29-30H,7-16H2,1-6H3/t17-,18-,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1 |
| InChIKey | MBRONKAWNJIYKQ-YCHOJBIXSA-N |
| Mol Weight | 448.7 g/mol |
| Molecular Formula | C28H48O4 |
| Exact Mass | 448.35526 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | B5Dv3u4uem9 |
|---|---|
| Name | (t-butyldeoxy)-cholate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C28H48O4 |
| InChI | InChI=1S/C28H48O4/c1-17(7-12-25(31)32-26(2,3)4)21-10-11-22-20-9-8-18-15-19(29)13-14-27(18,5)23(20)16-24(30)28(21,22)6/h17-24,29-30H,7-16H2,1-6H3/t17-,18-,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1 |
| InChIKey | MBRONKAWNJIYKQ-YCHOJBIXSA-N |
| Molecular Weight | 448.688 g/mol |
| SMILES | O[C@]1(C[C@@]2([C@]3(CC[C@](C[C@]3(CC[C@]2([C@]2([C@]1([C@](CC2)([C@@](CCC(OC(C)(C)C)=O)(C)[H])[H])C)[H])[H])[H])(O)[H])C)[H])[H] |
| SPLASH | splash10-05fr-0069000000-3d89a19db4ef033a626c |
| Source of Spectrum | C-121-6649-7 |
| Synonyms | t-Butyl 3.alpha.,12.alpha.-dihydroxy-5.beta.-cholan-24-oate (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid tert-butyl ester tert-Butyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate tert-Butyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate |
| Wiley ID | 1700251 |