| SpectraBase Compound ID | 2oaC40je1ES |
|---|---|
| InChI | InChI=1S/C29H44F2O6/c1-15(26(35)29(30,31)16(2)32)21-7-8-22-20-14-25(37-18(4)34)24-13-19(36-17(3)33)9-11-28(24,6)23(20)10-12-27(21,22)5/h15,19-26,35H,7-14H2,1-6H3/t15-,19+,20-,21+,22-,23-,24+,25-,26+,27+,28+/m0/s1 |
| InChIKey | MZUGFWXFEHXKJO-QVLDIKTJSA-N |
| Mol Weight | 526.7 g/mol |
| Molecular Formula | C29H44F2O6 |
| Exact Mass | 526.310595 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | KL7TGuFWDba |
|---|---|
| Name | (22R)-23,23-Difluoro-22-hydroxy-24-methyl-24-oxo-5.alpha.-cholane-3.alpha.,6.alpha.-diyl diacetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 526.310595457 u |
| Formula | C29H44F2O6 |
| InChI | InChI=1S/C29H44F2O6/c1-15(26(35)29(30,31)16(2)32)21-7-8-22-20-14-25(37-18(4)34)24-13-19(36-17(3)33)9-11-28(24,6)23(20)10-12-27(21,22)5/h15,19-26,35H,7-14H2,1-6H3/t15-,19+,20-,21+,22-,23-,24+,25-,26+,27+,28+/m0/s1 |
| InChIKey | MZUGFWXFEHXKJO-QVLDIKTJSA-N |
| Molecular Weight | 526.662 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(C[C@](OC(=O)C)([C@@]4([C@@]([C@]3(CC2)[H])(CC[C@@](OC(=O)C)(C4)[H])C)[H])[H])[H])(CC[C@@]1([C@@]([C@](C(C(=O)C)(F)F)(O)[H])(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.97241 |