| SpectraBase Compound ID | 55IHM1TXD7M |
|---|---|
| InChI | InChI=1S/C32H52F2O6/c1-18(2)32(33,34)29(38-17-37-8)19(3)24-9-10-25-23-16-28(40-21(5)36)27-15-22(39-20(4)35)11-13-31(27,7)26(23)12-14-30(24,25)6/h18-19,22-29H,9-17H2,1-8H3/t19-,22+,23-,24+,25-,26-,27+,28-,29+,30+,31+/m0/s1 |
| InChIKey | KIVWRZUKWJVRPG-ZDRXMAOFSA-N |
| Mol Weight | 570.8 g/mol |
| Molecular Formula | C32H52F2O6 |
| Exact Mass | 570.373196 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | AuiDjDqrg56 |
|---|---|
| Name | (22R)-23,23-Difluoro-22-methoxymethoxy-24,24-dimethyl-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 | 570.373195714 u |
| Formula | C32H52F2O6 |
| InChI | InChI=1S/C32H52F2O6/c1-18(2)32(33,34)29(38-17-37-8)19(3)24-9-10-25-23-16-28(40-21(5)36)27-15-22(39-20(4)35)11-13-31(27,7)26(23)12-14-30(24,25)6/h18-19,22-29H,9-17H2,1-8H3/t19-,22+,23-,24+,25-,26-,27+,28-,29+,30+,31+/m0/s1 |
| InChIKey | KIVWRZUKWJVRPG-ZDRXMAOFSA-N |
| Molecular Weight | 570.759 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(F)(F)C(C)C)(OCOC)[H])(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.899748 |