![[3,4-(13)C(2)]-(12-ALPHA)-12,24-BIS-(BENZOYLOXY)-CHOL-4-EN-3-ONE](/api/spectrum/AD1aNRpiRQJ/structure.png?h=300&w=458 "[3,4-(13)C(2)]-(12-ALPHA)-12,24-BIS-(BENZOYLOXY)-CHOL-4-EN-3-ONE")
| SpectraBase Compound ID | JnWUYGmEC4A |
|---|---|
| InChI | InChI=1S/C38H46O5/c1-25(11-10-22-42-35(40)26-12-6-4-7-13-26)31-18-19-32-30-17-16-28-23-29(39)20-21-37(28,2)33(30)24-34(38(31,32)3)43-36(41)27-14-8-5-9-15-27/h4-9,12-15,23,25,30-34H,10-11,16-22,24H2,1-3H3/t25-,30+,31-,32+,33+,34+,37+,38-/m1/s1/i23+1,29+1 |
| InChIKey | XZKCOIBBRWWGBV-KQBVQMOISA-N |
| Mol Weight | 584.8 g/mol |
| Molecular Formula | C3613C2H46O5 |
| Exact Mass | 584.341234 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AD1aNRpiRQJ |
|---|---|
| Name | [3,4-(13)C(2)]-(12-ALPHA)-12,24-BIS-(BENZOYLOXY)-CHOL-4-EN-3-ONE |
| Compound Number | 12A |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C3613C2H46O5 |
| InChI | InChI=1S/C38H46O5/c1-25(11-10-22-42-35(40)26-12-6-4-7-13-26)31-18-19-32-30-17-16-28-23-29(39)20-21-37(28,2)33(30)24-34(38(31,32)3)43-36(41)27-14-8-5-9-15-27/h4-9,12-15,23,25,30-34H,10-11,16-22,24H2,1-3H3/t25-,30+,31-,32+,33+,34+,37+,38-/m1/s1/i23+1,29+1 |
| InChIKey | XZKCOIBBRWWGBV-KQBVQMOISA-N |
| Literature Reference Author | G.P.TOCHTROP,G.T.D.KOSTER,D.P.CISTOLA,D.F.COVEY |
| Literature Reference Citation | J.ORG.CHEM.,67,6764(2002) |
| Literature Reference DOI | 10.1021/jo0259109 |
| Molecular Weight | 584.765 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWSI22096 |