| SpectraBase Compound ID | LHiV2Ta3nPM |
|---|---|
| InChI | InChI=1S/C29H47ClO2/c1-18(2)8-7-9-19(3)23-10-11-24-22-17-27(30)26-16-21(32-20(4)31)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-19,21-25H,7-17H2,1-6H3/t19-,21+,22+,23-,24+,25+,28-,29-/m1/s1 |
| InChIKey | WRDGCDCQKBOQEW-XGRWYXQASA-N |
| Mol Weight | 463.1 g/mol |
| Molecular Formula | C29H47ClO2 |
| Exact Mass | 462.326458 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FIdggEW53FE |
|---|---|
| Name | 6-Chlorocholest-5-en-3beta-ol, acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 462.326458451 u |
| Formula | C29H47ClO2 |
| InChI | InChI=1S/C29H47ClO2/c1-18(2)8-7-9-19(3)23-10-11-24-22-17-27(30)26-16-21(32-20(4)31)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-19,21-25H,7-17H2,1-6H3/t19-,21+,22+,23-,24+,25+,28-,29-/m1/s1 |
| InChIKey | WRDGCDCQKBOQEW-XGRWYXQASA-N |
| Molecular Weight | 463.146 g/mol |
| SMILES | CC(CCC[C@]([C@]1(CC[C@@]2([C@@]1(CC[C@]1([C@]2(CC(=C2[C@@]1(CC[C@@](C2)(OC(=O)C)[H])C)Cl)[H])[H])C)[H])[H])(C)[H])C |