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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

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