| SpectraBase Compound ID | LR0EaZee5hS |
|---|---|
| InChI | InChI=1S/C35H60O6/c1-8-10-30(37)40-24-16-18-33(5)23(20-24)13-14-25-26(33)17-19-34(6)27(25)21-28(41-31(38)11-9-2)32(34)35(7,39)29(36)15-12-22(3)4/h22-29,32,36,39H,8-21H2,1-7H3/t23?,24-,25+,26-,27-,28-,29-,32-,33-,34-,35+/m0/s1 |
| InChIKey | FLXFWLZBHOFCFB-KXBMMLOGSA-N |
| Mol Weight | 576.9 g/mol |
| Molecular Formula | C35H60O6 |
| Exact Mass | 576.43899 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3l3nUU2cPYN |
|---|---|
| Name | (20R,22R)-3-beta,16-beta-Dibutyryloxycholestane-20,22-diol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 576.438989646 u |
| Formula | C35H60O6 |
| InChI | InChI=1S/C35H60O6/c1-8-10-30(37)40-24-16-18-33(5)23(20-24)13-14-25-26(33)17-19-34(6)27(25)21-28(41-31(38)11-9-2)32(34)35(7,39)29(36)15-12-22(3)4/h22-29,32,36,39H,8-21H2,1-7H3/t23?,24-,25+,26-,27-,28-,29-,32-,33-,34-,35+/m0/s1 |
| InChIKey | FLXFWLZBHOFCFB-KXBMMLOGSA-N |
| Molecular Weight | 576.859 g/mol |
| SMILES | [C@](O)([C@@]1([C@]2(CC[C@]3([C@@](CCC4C[C@](CC[C@]34C)(OC(=O)CCC)[H])([C@@]2(C[C@@]1(OC(=O)CCC)[H])[H])[H])[H])C)[H])(C)[C@@](O)(CCC(C)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.824445 |