| SpectraBase Compound ID | HZHNvDE2QPQ |
|---|---|
| InChI | InChI=1S/C27H40O4/c1-17(6-11-25(29)30-5)22-9-10-23-21-8-7-19-16-20(31-18(2)28)12-14-26(19,3)24(21)13-15-27(22,23)4/h6-7,11,17,20-24H,8-10,12-16H2,1-5H3/b11-6+/t17-,20+,21+,22-,23+,24+,26+,27-/m1/s1 |
| InChIKey | VFXHAOMUEJFFNI-WILWKQRISA-N |
| Mol Weight | 428.6 g/mol |
| Molecular Formula | C27H40O4 |
| Exact Mass | 428.29266 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JVgv5UXFQOm |
|---|---|
| Name | Methyl(20R,22E)-3.beta.-acetoxychola-5,22-dienate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 428.292659764 u |
| Formula | C27H40O4 |
| InChI | InChI=1S/C27H40O4/c1-17(6-11-25(29)30-5)22-9-10-23-21-8-7-19-16-20(31-18(2)28)12-14-26(19,3)24(21)13-15-27(22,23)4/h6-7,11,17,20-24H,8-10,12-16H2,1-5H3/b11-6+/t17-,20+,21+,22-,23+,24+,26+,27-/m1/s1 |
| InChIKey | VFXHAOMUEJFFNI-WILWKQRISA-N |
| Molecular Weight | 428.613 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CC[C@](OC(=O)C)(C4)[H])C)[H])(CC[C@@]1([C@@](\C=C\C(=O)OC)(C)[H])[H])[H])C |