| SpectraBase Compound ID | HvvpE3T7GLl |
|---|---|
| InChI | InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)31-30/h16-17,19,21-26,29-30H,3,7-15H2,1-2,4-6H3/t19-,21?,22-,23+,24+,25+,26+,27+,28-/m1/s1 |
| InChIKey | YERLWYOMTABZTA-XQEGCTMASA-N |
| Mol Weight | 430.7 g/mol |
| Molecular Formula | C28H46O3 |
| Exact Mass | 430.344695 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8H5EzHLMzpa |
|---|---|
| Name | 7.beta.-Hydroperoxy-24-methylenecholesterol |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 430.344695338 u |
| Formula | C28H46O3 |
| InChI | InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)31-30/h16-17,19,21-26,29-30H,3,7-15H2,1-2,4-6H3/t19-,21?,22-,23+,24+,25+,26+,27+,28-/m1/s1 |
| InChIKey | YERLWYOMTABZTA-XQEGCTMASA-N |
| Molecular Weight | 430.673 g/mol |
| SMILES | [C@@]12([C@]([C@@]3([C@](C=C4[C@@]([C@]3(CC2)[H])(CCC(O)C4)C)(OO)[H])[H])(CC[C@@]1([C@@](CCC(=C)C(C)C)(C)[H])[H])[H])C |