![[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-oxo-3-(2,2,2-trifluoroacetyl)oxy-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate](/api/spectrum/LrvzHvyqCkf/structure.png?h=300&w=458 "[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-oxo-3-(2,2,2-trifluoroacetyl)oxy-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate")
| SpectraBase Compound ID | E5HTy3Kzxlq |
|---|---|
| InChI | InChI=1S/C29H37F9O5/c1-14(4-9-22(40)43-23(27(30,31)32)28(33,34)35)18-7-8-19-17-6-5-15-12-16(42-24(41)29(36,37)38)10-11-25(15,2)20(17)13-21(39)26(18,19)3/h14-20,23H,4-13H2,1-3H3/t14-,15-,16-,17+,18-,19+,20+,25+,26-/m1/s1 |
| InChIKey | VVHWPQZATYFFCS-RBAIKAGWSA-N |
| Mol Weight | 636.6 g/mol |
| Molecular Formula | C29H37F9O5 |
| Exact Mass | 636.249728 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | LrvzHvyqCkf |
|---|---|
| Name | Hexafluoroisopropyl 3.alpha.-trifluoroacetoxy-12-oxo-5.beta.-cholan-24-oate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C29H37F9O5 |
| InChI | InChI=1S/C29H37F9O5/c1-14(4-9-22(40)43-23(27(30,31)32)28(33,34)35)18-7-8-19-17-6-5-15-12-16(42-24(41)29(36,37)38)10-11-25(15,2)20(17)13-21(39)26(18,19)3/h14-20,23H,4-13H2,1-3H3/t14-,15-,16-,17+,18-,19+,20+,25+,26-/m1/s1 |
| InChIKey | VVHWPQZATYFFCS-RBAIKAGWSA-N |
| Ionization Type | EI-B |
| Molecular Weight | 636.596 g/mol |
| SMILES | [C@@]1(CC[C@@]2([C@]3(CC([C@@]4([C@](CC[C@]4([C@@]3(CC[C@@]2(C1)[H])[H])[H])([C@@](CCC(=O)OC(C(F)(F)F)C(F)(F)F)(C)[H])[H])C)=O)[H])C)(OC(=O)C(F)(F)F)[H] |
| SPLASH | splash10-0a5i-7922002000-2d4a6222a1033794e51e |
| Source of Spectrum | SRH-2022-1876-0 |
| Wiley ID | 1824248 |