| SpectraBase Compound ID | CGcAI7SEnBF |
|---|---|
| InChI | InChI=1S/C36H52O7/c1-22(12-15-33(39)40-6)28-13-14-29-34-30(20-32(36(28,29)5)41-21-25-10-8-7-9-11-25)35(4)17-16-27(42-23(2)37)18-26(35)19-31(34)43-24(3)38/h7-11,22,26-32,34H,12-21H2,1-6H3/t22?,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-/m1/s1 |
| InChIKey | XWZURMDFYYVKQM-LXPZXXCYSA-N |
| Mol Weight | 596.8 g/mol |
| Molecular Formula | C36H52O7 |
| Exact Mass | 596.371304 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1OrEmRUjYXQ |
|---|---|
| Name | METHYL-12-BENZYLOXY-3,7-DIACETOXYCHOLANOATE |
| Compound Number | 5 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C36H52O7 |
| InChI | InChI=1S/C36H52O7/c1-22(12-15-33(39)40-6)28-13-14-29-34-30(20-32(36(28,29)5)41-21-25-10-8-7-9-11-25)35(4)17-16-27(42-23(2)37)18-26(35)19-31(34)43-24(3)38/h7-11,22,26-32,34H,12-21H2,1-6H3/t22?,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-/m1/s1 |
| InChIKey | XWZURMDFYYVKQM-LXPZXXCYSA-N |
| Literature Reference Author | P.A.BRADY,J.K.M.SANDERS |
| Literature Reference Citation | J.CHEM.SOC.PERKIN-1,3237(1997) |
| Literature Reference DOI | 10.1039/a703390g |
| Molecular Weight | 596.805 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWCP12123 |