| SpectraBase Compound ID | AXMzsJRg0fG |
|---|---|
| InChI | InChI=1S/C29H48O4/c1-18(2)7-6-8-19(3)24-13-14-25-23-12-10-21-9-11-22(33-20(4)30)17-29(21,27(31)32)26(23)15-16-28(24,25)5/h18-19,21-26H,6-17H2,1-5H3,(H,31,32)/t19-,21-,22+,23+,24-,25+,26+,28-,29-/m1/s1 |
| InChIKey | GIRMIFFACUDSGC-FKTRVLNHSA-N |
| Mol Weight | 460.7 g/mol |
| Molecular Formula | C29H48O4 |
| Exact Mass | 460.35526 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FAvM1cE1tPP |
|---|---|
| Name | 5.alpha.-Cholestan-19-oic acid, 2.alpha.-hydroxy-, acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 460.355260022 u |
| Formula | C29H48O4 |
| InChI | InChI=1S/C29H48O4/c1-18(2)7-6-8-19(3)24-13-14-25-23-12-10-21-9-11-22(33-20(4)30)17-29(21,27(31)32)26(23)15-16-28(24,25)5/h18-19,21-26H,6-17H2,1-5H3,(H,31,32)/t19-,21-,22+,23+,24-,25+,26+,28-,29-/m1/s1 |
| InChIKey | GIRMIFFACUDSGC-FKTRVLNHSA-N |
| Molecular Weight | 460.699 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(CC[C@](OC(=O)C)(C1)[H])[H])[H])C(=O)O |