| SpectraBase Compound ID | 5kUjrV3KSSR |
|---|---|
| InChI | InChI=1S/C33H56O2/c1-22(2)9-8-10-24(5)28-14-15-29-27-13-12-25-21-26(35-31(34)16-11-23(3)4)17-19-32(25,6)30(27)18-20-33(28,29)7/h12,22-24,26-30H,8-11,13-21H2,1-7H3/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1 |
| InChIKey | VHRIXMXSBYDCAY-FLFWOSPYSA-N |
| Mol Weight | 484.8 g/mol |
| Molecular Formula | C33H56O2 |
| Exact Mass | 484.428031 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Kz0SL0ZUh73 |
|---|---|
| Name | Cholesterol isocaproate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 484.428031041 u |
| Formula | C33H56O2 |
| InChI | InChI=1S/C33H56O2/c1-22(2)9-8-10-24(5)28-14-15-29-27-13-12-25-21-26(35-31(34)16-11-23(3)4)17-19-32(25,6)30(27)18-20-33(28,29)7/h12,22-24,26-30H,8-11,13-21H2,1-7H3/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1 |
| InChIKey | VHRIXMXSBYDCAY-FLFWOSPYSA-N |
| Molecular Weight | 484.809 g/mol |
| SMILES | [C@]1(CC[C@]2(C(C1)=CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C)[H])[H])C)(OC(CCC(C)C)=O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.954039 |