| SpectraBase Compound ID | 9hYaFPjZRJ3 |
|---|---|
| InChI | InChI=1S/C68H94O12/c1-41(55-23-25-57-53-21-15-47-39-51(29-33-65(47,5)59(53)31-35-67(55,57)7)79-63(73)45-11-17-49(18-12-45)77-43(3)69)9-27-61(71)75-37-38-76-62(72)28-10-42(2)56-24-26-58-54-22-16-48-40-52(30-34-66(48,6)60(54)32-36-68(56,58)8)80-64(74)46-13-19-50(20-14-46)78-44(4)70/h11-14,17-20,41-42,47-48,51-60H,9-10,15-16,21-40H2,1-8H3/t41-,42+,47?,48?,51-,52+,53?,54?,55-,56+,57?,58?,59?,60?,65+,66-,67-,68+ |
| InChIKey | ONENRTNVCPNWAY-PBVZHJCYSA-N |
| Mol Weight | 1103.5 g/mol |
| Molecular Formula | C68H94O12 |
| Exact Mass | 1102.674528 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4y6TMMefney |
|---|---|
| Name | 3-ALPHA,3'-ALPHA-BIS-(4-ACETOXYPHENYLCARBOXY)-5-BETA-CHOLAN-24-OIC-ACID-ETHANE-1,2-DIOL-DIESTER |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C68H94O12 |
| InChI | InChI=1S/C68H94O12/c1-41(55-23-25-57-53-21-15-47-39-51(29-33-65(47,5)59(53)31-35-67(55,57)7)79-63(73)45-11-17-49(18-12-45)77-43(3)69)9-27-61(71)75-37-38-76-62(72)28-10-42(2)56-24-26-58-54-22-16-48-40-52(30-34-66(48,6)60(54)32-36-68(56,58)8)80-64(74)46-13-19-50(20-14-46)78-44(4)70/h11-14,17-20,41-42,47-48,51-60H,9-10,15-16,21-40H2,1-8H3/t41-,42+,47?,48?,51-,52+,53?,54?,55-,56+,57?,58?,59?,60?,65+,66-,67-,68+ |
| InChIKey | ONENRTNVCPNWAY-PBVZHJCYSA-N |
| Literature Reference Author | J.TAMMINEN,E.KOLEHMAINEN,J.LINNANTO,H.SALO,P.MAENTTAERI |
| Literature Reference Citation | MAGN.RES.CHEM.,38,877(2000) |
| Literature Reference DOI | 10.1002/1097-458x(200010)38:10<877::aid-mrc750>3.0.co;2-2 |
| Molecular Weight | 1103.487 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWSI3521 |