![[3,4-(13)C(2)]-(6-ALPHA,7-ALPHA,12-ALPHA)-12-(BENZOYLOXY)-6,7-EPOXY-3-OXO-CHOL-4-EN-24-OIC-ACID-METHYLESTER](/api/spectrum/BXjC555ckbJ/structure.png?h=300&w=458 "[3,4-(13)C(2)]-(6-ALPHA,7-ALPHA,12-ALPHA)-12-(BENZOYLOXY)-6,7-EPOXY-3-OXO-CHOL-4-EN-24-OIC-ACID-METHYLESTER")
| SpectraBase Compound ID | 11Y2kEkFBFM |
|---|---|
| InChI | InChI=1S/C32H40O6/c1-18(10-13-26(34)36-4)21-11-12-22-27-23(31(2)15-14-20(33)16-24(31)28-29(27)38-28)17-25(32(21,22)3)37-30(35)19-8-6-5-7-9-19/h5-9,16,18,21-23,25,27-29H,10-15,17H2,1-4H3/t18-,21+,22-,23-,25-,27-,28+,29-,31+,32+/m0/s1/i16+1,20+1 |
| InChIKey | CFVOZGCZQHOFMZ-HNWTZFIISA-N |
| Mol Weight | 522.7 g/mol |
| Molecular Formula | C3013C2H40O6 |
| Exact Mass | 522.289199 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BXjC555ckbJ |
|---|---|
| Name | [3,4-(13)C(2)]-(6-ALPHA,7-ALPHA,12-ALPHA)-12-(BENZOYLOXY)-6,7-EPOXY-3-OXO-CHOL-4-EN-24-OIC-ACID-METHYLESTER |
| Compound Number | 19A |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C3013C2H40O6 |
| InChI | InChI=1S/C32H40O6/c1-18(10-13-26(34)36-4)21-11-12-22-27-23(31(2)15-14-20(33)16-24(31)28-29(27)38-28)17-25(32(21,22)3)37-30(35)19-8-6-5-7-9-19/h5-9,16,18,21-23,25,27-29H,10-15,17H2,1-4H3/t18-,21+,22-,23-,25-,27-,28+,29-,31+,32+/m0/s1/i16+1,20+1 |
| InChIKey | CFVOZGCZQHOFMZ-HNWTZFIISA-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 | 522.651 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWSI22104 |