| SpectraBase Compound ID | FwkHmuayhxR |
|---|---|
| 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/h8,13,17,19-20,22-23H,6-7,9-12,14-16H2,1-5H3/t17-,19-,20-,22-,23+,26+,27-/m1/s1 |
| InChIKey | CWNZOPLFCKPLLI-LYKLEIOISA-N |
| Mol Weight | 428.6 g/mol |
| Molecular Formula | C27H40O4 |
| Exact Mass | 428.29266 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | AeAtG0emOzs |
|---|---|
| Name | 3Alpha-hydroxychola-7,9(11)-dien-24-oic acid, methyl ester, acetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| 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/h8,13,17,19-20,22-23H,6-7,9-12,14-16H2,1-5H3/t17-,19-,20-,22-,23+,26+,27-/m1/s1 |
| InChIKey | CWNZOPLFCKPLLI-LYKLEIOISA-N |
| Molecular Weight | 428.613 g/mol |
| SMILES | C1[C@@]2(C3=CC[C@@]4([C@](CC[C@]4(C3=CC[C@@]2(C[C@@](C1)(OC(C)=O)[H])[H])[H])([C@@](CCC(=O)OC)(C)[H])[H])C)C |
| Spectrum/Structure Validation Score (Raman) | 0.981489 |