| SpectraBase Compound ID | Ea4CqynoOVf |
|---|---|
| InChI | InChI=1S/C31H48O7/c1-18(17-32)7-10-27(35)19(2)31(36)28(38-21(4)34)16-26-24-9-8-22-15-23(37-20(3)33)11-13-29(22,5)25(24)12-14-30(26,31)6/h8,18-19,23-26,28,32,36H,7,9-17H2,1-6H3/t18-,19-,23+,24-,25+,26+,28-,29+,30+,31-/m1/s1 |
| InChIKey | MUQCFQOYKWYERM-ORLLHZKRSA-N |
| Mol Weight | 532.7 g/mol |
| Molecular Formula | C31H48O7 |
| Exact Mass | 532.340004 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | LHiqJ2qwyju |
|---|---|
| Name | (20S,25R)-Cholest-5-en-22-one, 3,16-bis(acetyloxy)-17,27-dihydroxy-, (3.beta.,16.alpha.,17.alpha.)- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 532.340003879 u |
| Formula | C31H48O7 |
| InChI | InChI=1S/C31H48O7/c1-18(17-32)7-10-27(35)19(2)31(36)28(38-21(4)34)16-26-24-9-8-22-15-23(37-20(3)33)11-13-29(22,5)25(24)12-14-30(26,31)6/h8,18-19,23-26,28,32,36H,7,9-17H2,1-6H3/t18-,19-,23+,24-,25+,26+,28-,29+,30+,31-/m1/s1 |
| InChIKey | MUQCFQOYKWYERM-ORLLHZKRSA-N |
| Molecular Weight | 532.718 g/mol |
| SMILES | [C@@]12([C@]([C@](OC(=O)C)(C[C@]2([C@@]2(CC=C3[C@@]([C@]2(CC1)[H])(CC[C@](OC(=O)C)(C3)[H])C)[H])[H])[H])([C@@](C(=O)CC[C@](CO)(C)[H])(C)[H])O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.818824 |