| SpectraBase Compound ID | IyTRXgGsGxL |
|---|---|
| InChI | InChI=1S/C29H50O2/c1-18(2)8-7-9-19(3)23-12-13-25-22-10-11-24-20(4)21(27(30)31)14-16-29(24,6)26(22)15-17-28(23,25)5/h18-26H,7-17H2,1-6H3,(H,30,31)/t19-,20-,21-,22+,23-,24+,25+,26+,28-,29+/m1/s1 |
| InChIKey | VSHCHUQUPLGBQE-TWVYMKIOSA-N |
| Mol Weight | 430.7 g/mol |
| Molecular Formula | C29H50O2 |
| Exact Mass | 430.381081 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AtqwRc4rGjX |
|---|---|
| Name | 3.alpha.-Carboxy-4.alpha.-methyl-5.alpha.-cholestane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 430.381080848 u |
| Formula | C29H50O2 |
| InChI | InChI=1S/C29H50O2/c1-18(2)8-7-9-19(3)23-12-13-25-22-10-11-24-20(4)21(27(30)31)14-16-29(24,6)26(22)15-17-28(23,25)5/h18-26H,7-17H2,1-6H3,(H,30,31)/t19-,20-,21-,22+,23-,24+,25+,26+,28-,29+/m1/s1 |
| InChIKey | VSHCHUQUPLGBQE-TWVYMKIOSA-N |
| Molecular Weight | 430.717 g/mol |
| SMILES | [C@@]1(CC[C@]2([C@]([C@@]1(C)[H])(CC[C@]1([C@@]3(CC[C@]([C@@](CCCC(C)C)(C)[H])([C@@]3(C)CC[C@]21[H])[H])[H])[H])[H])C)(C(=O)O)[H] |