![METHYL-3-ALPHA,12-ALPHA-BIS-(PHENYLCARBAMOYLOXY)-7-ALPHA-[3-[4-(TRIFLUOROMETHYL)-PHENYL]-UREYLENE]-5-BETA-CHOLAN-24-OATE](/api/spectrum/7f2wGp1amfF/structure.png?h=300&w=458 "METHYL-3-ALPHA,12-ALPHA-BIS-(PHENYLCARBAMOYLOXY)-7-ALPHA-[3-[4-(TRIFLUOROMETHYL)-PHENYL]-UREYLENE]-5-BETA-CHOLAN-24-OATE")
| SpectraBase Compound ID | 8UYn620i6V |
|---|---|
| InChI | InChI=1S/C47H57F3N4O7/c1-28(15-22-40(55)59-4)35-20-21-36-41-37(27-39(46(35,36)3)61-44(58)53-32-13-9-6-10-14-32)45(2)24-23-34(60-43(57)52-31-11-7-5-8-12-31)25-30(45)26-38(41)54-42(56)51-33-18-16-29(17-19-33)47(48,49)50/h5-14,16-19,28,30,34-39,41H,15,20-27H2,1-4H3,(H,52,57)(H,53,58)(H2,51,54,56)/t28-,30+,34-,35-,36+,37+,38-,39+,41+,45+,46-/m1/s1 |
| InChIKey | PRARBDSYFSFRAB-ASSKOJDHSA-N |
| Mol Weight | 847.0 g/mol |
| Molecular Formula | C47H57F3N4O7 |
| Exact Mass | 846.417935 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7f2wGp1amfF |
|---|---|
| Name | METHYL-3-ALPHA,12-ALPHA-BIS-(PHENYLCARBAMOYLOXY)-7-ALPHA-[3-[4-(TRIFLUOROMETHYL)-PHENYL]-UREYLENE]-5-BETA-CHOLAN-24-OATE |
| Compound Number | 5 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C47H57F3N4O7 |
| InChI | InChI=1S/C47H57F3N4O7/c1-28(15-22-40(55)59-4)35-20-21-36-41-37(27-39(46(35,36)3)61-44(58)53-32-13-9-6-10-14-32)45(2)24-23-34(60-43(57)52-31-11-7-5-8-12-31)25-30(45)26-38(41)54-42(56)51-33-18-16-29(17-19-33)47(48,49)50/h5-14,16-19,28,30,34-39,41H,15,20-27H2,1-4H3,(H,52,57)(H,53,58)(H2,51,54,56)/t28-,30+,34-,35-,36+,37+,38-,39+,41+,45+,46-/m1/s1 |
| InChIKey | PRARBDSYFSFRAB-ASSKOJDHSA-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 | 846.987 g/mol |
| Sample ID | 38105 |
| Solvent | CDCl3 |