| SpectraBase Compound ID | ICQCu7If7lv |
|---|---|
| InChI | InChI=1S/C33H54O5/c1-20(2)9-8-10-21(3)28-13-14-29-26-12-11-25-17-27(22(4)34)31(38-24(6)36)18-33(25,19-37-23(5)35)30(26)15-16-32(28,29)7/h20-21,25-31H,8-19H2,1-7H3/t21-,25+,26+,27+,28-,29+,30+,31-,32-,33-/m1/s1 |
| InChIKey | FRDGQJBNJPPGGC-MLGGFNECSA-N |
| Mol Weight | 530.8 g/mol |
| Molecular Formula | C33H54O5 |
| Exact Mass | 530.397125 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | HXyqwoW1SWV |
|---|---|
| Name | 5.alpha.-Cholestane-2.alpha.,19-diol, 3.beta.-acetyl-, diacetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 530.397124834 u |
| Formula | C33H54O5 |
| InChI | InChI=1S/C33H54O5/c1-20(2)9-8-10-21(3)28-13-14-29-26-12-11-25-17-27(22(4)34)31(38-24(6)36)18-33(25,19-37-23(5)35)30(26)15-16-32(28,29)7/h20-21,25-31H,8-19H2,1-7H3/t21-,25+,26+,27+,28-,29+,30+,31-,32-,33-/m1/s1 |
| InChIKey | FRDGQJBNJPPGGC-MLGGFNECSA-N |
| Molecular Weight | 530.790 g/mol |
| SMILES | [C@@]12([C@@]3([C@@]([C@@]4(CC[C@@]([C@]4(CC3)C)([C@@](CCCC(C)C)(C)[H])[H])[H])([H])CC[C@]2(C[C@@](C(=O)C)([C@@](C1)(OC(=O)C)[H])[H])[H])[H])COC(=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.915874 |