| SpectraBase Compound ID | 3jaY7XoUXqS |
|---|---|
| InChI | InChI=1S/C29H44O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h20-21,23-25,27H,7-16H2,1-6H3/b22-17+/t20-,21+,23?,24?,25+,27?,28-,29+/m0/s1 |
| InChIKey | KUJRVDOWXUJHBC-BMCCIQFTSA-N |
| Mol Weight | 488.7 g/mol |
| Molecular Formula | C29H44O6 |
| Exact Mass | 488.313789 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 4DCGqbz6cP6 |
|---|---|
| Name | Methyl 3.alpha.,7.alpha.-diacetoxy-.dealto.17(20)-5.beta.-cholan-24-oate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 488.313789131 u |
| Formula | C29H44O6 |
| InChI | InChI=1S/C29H44O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h20-21,23-25,27H,7-16H2,1-6H3/b22-17+/t20-,21+,23?,24?,25+,27?,28-,29+/m0/s1 |
| InChIKey | KUJRVDOWXUJHBC-BMCCIQFTSA-N |
| Molecular Weight | 488.665 g/mol |
| SMILES | [C@]12(C(C3C([C@@]4([C@](C[C@](OC(=O)C)(CC4)[H])([H])C[C@]3(OC(=O)C)[H])C)CC1)CC\C2=C\(CCC(=O)OC)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.9757 |