| SpectraBase Compound ID | GrOHI8ScHyT |
|---|---|
| InChI | InChI=1S/C29H44O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-24,27H,7-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1 |
| InChIKey | GVIZCQOBODPSLY-ZNYVGMLLSA-N |
| Mol Weight | 504.7 g/mol |
| Molecular Formula | C29H44O7 |
| Exact Mass | 504.308704 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | a6cofLoybs |
|---|---|
| Name | 3Alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oic acid, methyl ester, diacetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 504.308703750 u |
| Formula | C29H44O7 |
| InChI | InChI=1S/C29H44O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-24,27H,7-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1 |
| InChIKey | GVIZCQOBODPSLY-ZNYVGMLLSA-N |
| Molecular Weight | 504.664 g/mol |
| SMILES | C1[C@@]2([C@]3(CC([C@@]4([C@](CC[C@]4([C@@]3([C@@](C[C@@]2(C[C@@](C1)(OC(C)=O)[H])[H])(OC(C)=O)[H])[H])[H])([C@@](CCC(OC)=O)(C)[H])[H])C)=O)[H])C |
| Spectrum/Structure Validation Score (Raman) | 0.970373 |