| SpectraBase Compound ID | 5HM7Cvt5F1A |
|---|---|
| InChI | InChI=1S/C68H94O12/c1-41(53-23-25-55-49-21-19-45-39-47(29-33-65(45,5)57(49)31-35-67(53,55)7)79-63(73)51-13-9-11-15-59(51)77-43(3)69)17-27-61(71)75-37-38-76-62(72)28-18-42(2)54-24-26-56-50-22-20-46-40-48(30-34-66(46,6)58(50)32-36-68(54,56)8)80-64(74)52-14-10-12-16-60(52)78-44(4)70/h9-16,41-42,45-50,53-58H,17-40H2,1-8H3/t41-,42+,45?,46?,47-,48+,49?,50?,53-,54+,55?,56?,57?,58?,65+,66-,67-,68+ |
| InChIKey | VVLXKIKXJOZDRS-WGOSTZEPSA-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 | HNVC9cBcsQp |
|---|---|
| Name | 3-ALPHA,3'-ALPHA-BIS-(2-ACETOXYPHENYLCARBOXY)-5-BETA-CHOLAN-24-OIC-ACID-ETHANE-1,2-DIOL-DIESTER |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C68H94O12 |
| InChI | InChI=1S/C68H94O12/c1-41(53-23-25-55-49-21-19-45-39-47(29-33-65(45,5)57(49)31-35-67(53,55)7)79-63(73)51-13-9-11-15-59(51)77-43(3)69)17-27-61(71)75-37-38-76-62(72)28-18-42(2)54-24-26-56-50-22-20-46-40-48(30-34-66(46,6)58(50)32-36-68(54,56)8)80-64(74)52-14-10-12-16-60(52)78-44(4)70/h9-16,41-42,45-50,53-58H,17-40H2,1-8H3/t41-,42+,45?,46?,47-,48+,49?,50?,53-,54+,55?,56?,57?,58?,65+,66-,67-,68+ |
| InChIKey | VVLXKIKXJOZDRS-WGOSTZEPSA-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 | UWSI3519 |