| SpectraBase Compound ID | AfdA2Ihj0tT |
|---|---|
| InChI | InChI=1S/C68H94O12/c1-41(55-21-23-57-53-19-17-47-39-51(27-31-65(47,5)59(53)29-33-67(55,57)7)79-63(73)45-11-9-13-49(37-45)77-43(3)69)15-25-61(71)75-35-36-76-62(72)26-16-42(2)56-22-24-58-54-20-18-48-40-52(28-32-66(48,6)60(54)30-34-68(56,58)8)80-64(74)46-12-10-14-50(38-46)78-44(4)70/h9-14,37-38,41-42,47-48,51-60H,15-36,39-40H2,1-8H3/t41-,42+,47?,48?,51-,52+,53?,54?,55-,56+,57?,58?,59?,60?,65+,66-,67-,68+ |
| InChIKey | KAKQXIVUNAKZHM-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 | DL5rQH3z9e3 |
|---|---|
| Name | 3-ALPHA,3'-ALPHA-BIS-(3-ACETOXYPHENYLCARBOXY)-5-BETA-CHOLAN-24-OIC-ACID-ETHANE-1,2-DIOL-DIESTER |
| Compound Number | 2 |
| Copyright | Copyright © 2016-2025 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C68H94O12 |
| InChI | InChI=1S/C68H94O12/c1-41(55-21-23-57-53-19-17-47-39-51(27-31-65(47,5)59(53)29-33-67(55,57)7)79-63(73)45-11-9-13-49(37-45)77-43(3)69)15-25-61(71)75-35-36-76-62(72)26-16-42(2)56-22-24-58-54-20-18-48-40-52(28-32-66(48,6)60(54)30-34-68(56,58)8)80-64(74)46-12-10-14-50(38-46)78-44(4)70/h9-14,37-38,41-42,47-48,51-60H,15-36,39-40H2,1-8H3/t41-,42+,47?,48?,51-,52+,53?,54?,55-,56+,57?,58?,59?,60?,65+,66-,67-,68+ |
| InChIKey | KAKQXIVUNAKZHM-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 | UWSI3520 |