| SpectraBase Compound ID | 3akI6IzIaMe |
|---|---|
| InChI | InChI=1S/C29H48O4/c1-18(8-7-13-27(3,4)32)22-9-10-23-26-24(12-15-29(22,23)6)28(5)14-11-21(33-19(2)30)16-20(28)17-25(26)31/h18,20-24,26,32H,7-17H2,1-6H3/t18-,20-,21+,22-,23+,24+,26+,28+,29-/m1/s1 |
| InChIKey | PDMIRYVMIDUPIS-CDZFWRCTSA-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 | FyYNYPe8CgW |
|---|---|
| Name | 3.beta.-Acetoxy-7-keto-5.alpha.-cholestan-25-ol |
| 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(8-7-13-27(3,4)32)22-9-10-23-26-24(12-15-29(22,23)6)28(5)14-11-21(33-19(2)30)16-20(28)17-25(26)31/h18,20-24,26,32H,7-17H2,1-6H3/t18-,20-,21+,22-,23+,24+,26+,28+,29-/m1/s1 |
| InChIKey | PDMIRYVMIDUPIS-CDZFWRCTSA-N |
| Molecular Weight | 460.699 g/mol |
| SMILES | [C@]1(CC[C@]2([C@](C1)(CC([C@]1([C@@]3(CC[C@]([C@@](CCCC(C)(C)O)(C)[H])([C@@]3(C)CC[C@]21[H])[H])[H])[H])=O)[H])C)(OC(=O)C)[H] |