| SpectraBase Compound ID | 3ECvfWHJrlK |
|---|---|
| InChI | InChI=1S/C28H44O2/c1-17(2)18(3)10-11-19(4)20-12-13-21-24-22(14-16-28(20,21)6)27(5)15-8-7-9-23(27)25(29)26(24)30/h7-8,10-11,17-24,26,30H,9,12-16H2,1-6H3/b11-10+/t18-,19+,20+,21-,22-,23+,24-,26-,27+,28+/m0/s1 |
| InChIKey | SIQLCUPCNGYGKI-MLFIFIPPSA-N |
| Mol Weight | 412.7 g/mol |
| Molecular Formula | C28H44O2 |
| Exact Mass | 412.334131 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | vCHrlUJOrX |
|---|---|
| Name | (22E,24R)-7-.alpha.-Hydroxy-5.alpha.-ergost-2,22-dien-6-one |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 412.334130655 u |
| Formula | C28H44O2 |
| InChI | InChI=1S/C28H44O2/c1-17(2)18(3)10-11-19(4)20-12-13-21-24-22(14-16-28(20,21)6)27(5)15-8-7-9-23(27)25(29)26(24)30/h7-8,10-11,17-24,26,30H,9,12-16H2,1-6H3/b11-10+/t18-,19+,20+,21-,22-,23+,24-,26-,27+,28+/m0/s1 |
| InChIKey | SIQLCUPCNGYGKI-MLFIFIPPSA-N |
| Molecular Weight | 412.658 g/mol |
| SMILES | C1=CC[C@]2([C@](C1)(C([C@]([C@]1([C@@]3(CC[C@]([C@@](\C=C\[C@](C)(C(C)C)[H])(C)[H])([C@@]3(C)CC[C@]21[H])[H])[H])[H])(O)[H])=O)[H])C |