![METHYL-3-ALPHA,12-ALPHA-DIHYDROXY-7-ALPHA-[3-[4-(TRIFLUOROMETHYL)-PHENYL]-UREYLENE]-5-BETA-CHOLAN-24-OATE](/api/spectrum/EFJ0IljKwKY/structure.png?h=300&w=458 "METHYL-3-ALPHA,12-ALPHA-DIHYDROXY-7-ALPHA-[3-[4-(TRIFLUOROMETHYL)-PHENYL]-UREYLENE]-5-BETA-CHOLAN-24-OATE")
| SpectraBase Compound ID | 9rwDoHeRmhM |
|---|---|
| InChI | InChI=1S/C33H47F3N2O5/c1-18(5-12-28(41)43-4)23-10-11-24-29-25(17-27(40)32(23,24)3)31(2)14-13-22(39)15-20(31)16-26(29)38-30(42)37-21-8-6-19(7-9-21)33(34,35)36/h6-9,18,20,22-27,29,39-40H,5,10-17H2,1-4H3,(H2,37,38,42)/t18-,20+,22-,23-,24+,25+,26-,27+,29+,31+,32-/m1/s1 |
| InChIKey | OYLVRIVWLOVOFX-FUTHKPMZSA-N |
| Mol Weight | 608.7 g/mol |
| Molecular Formula | C33H47F3N2O5 |
| Exact Mass | 608.343707 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EFJ0IljKwKY |
|---|---|
| Name | METHYL-3-ALPHA,12-ALPHA-DIHYDROXY-7-ALPHA-[3-[4-(TRIFLUOROMETHYL)-PHENYL]-UREYLENE]-5-BETA-CHOLAN-24-OATE |
| Compound Number | C |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C33H47F3N2O5 |
| InChI | InChI=1S/C33H47F3N2O5/c1-18(5-12-28(41)43-4)23-10-11-24-29-25(17-27(40)32(23,24)3)31(2)14-13-22(39)15-20(31)16-26(29)38-30(42)37-21-8-6-19(7-9-21)33(34,35)36/h6-9,18,20,22-27,29,39-40H,5,10-17H2,1-4H3,(H2,37,38,42)/t18-,20+,22-,23-,24+,25+,26-,27+,29+,31+,32-/m1/s1 |
| InChIKey | OYLVRIVWLOVOFX-FUTHKPMZSA-N |
| Literature Reference Author | L.SIRACUSA,F.M.HURLEY,S.DRESEN,L.J.LAWLESS,M.N.PEREZ-PAYAN,A .P.DAVIS |
| Literature Reference Citation | ORG.LETTERS,4,4639(2002) |
| Literature Reference DOI | 10.1021/ol027009l |
| Molecular Weight | 608.742 g/mol |
| Sample ID | 38104 |
| Solvent | CDCl3 |