![METHYL-3-ALPHA-ETHOXYCARBONYLOXY-12-ALPHA-HYDROXY-7-ALPHA-[3-[4-(TRIFLUOROMETHYL)-PHENYL]-UREYLENE]-5-BETA-CHOLAN-24-OATE](/api/spectrum/C931P5mreeV/structure.png?h=300&w=458 "METHYL-3-ALPHA-ETHOXYCARBONYLOXY-12-ALPHA-HYDROXY-7-ALPHA-[3-[4-(TRIFLUOROMETHYL)-PHENYL]-UREYLENE]-5-BETA-CHOLAN-24-OATE")
| SpectraBase Compound ID | 6eLPFsNDMP1 |
|---|---|
| InChI | InChI=1S/C36H51F3N2O7/c1-6-47-33(45)48-24-15-16-34(3)22(17-24)18-28(41-32(44)40-23-10-8-21(9-11-23)36(37,38)39)31-26-13-12-25(20(2)7-14-30(43)46-5)35(26,4)29(42)19-27(31)34/h8-11,20,22,24-29,31,42H,6-7,12-19H2,1-5H3,(H2,40,41,44)/t20-,22+,24-,25-,26+,27+,28-,29+,31+,34+,35-/m1/s1 |
| InChIKey | XJDAGIWPLNPLHU-JJLNDVCDSA-N |
| Mol Weight | 680.8 g/mol |
| Molecular Formula | C36H51F3N2O7 |
| Exact Mass | 680.364836 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | C931P5mreeV |
|---|---|
| Name | METHYL-3-ALPHA-ETHOXYCARBONYLOXY-12-ALPHA-HYDROXY-7-ALPHA-[3-[4-(TRIFLUOROMETHYL)-PHENYL]-UREYLENE]-5-BETA-CHOLAN-24-OATE |
| Compound Number | B |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C36H51F3N2O7 |
| InChI | InChI=1S/C36H51F3N2O7/c1-6-47-33(45)48-24-15-16-34(3)22(17-24)18-28(41-32(44)40-23-10-8-21(9-11-23)36(37,38)39)31-26-13-12-25(20(2)7-14-30(43)46-5)35(26,4)29(42)19-27(31)34/h8-11,20,22,24-29,31,42H,6-7,12-19H2,1-5H3,(H2,40,41,44)/t20-,22+,24-,25-,26+,27+,28-,29+,31+,34+,35-/m1/s1 |
| InChIKey | XJDAGIWPLNPLHU-JJLNDVCDSA-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 | 680.805 g/mol |
| Sample ID | 38103 |
| Solvent | CDCl3 |