| SpectraBase Compound ID | 2BlmGf6b401 |
|---|---|
| InChI | InChI=1S/C28H44O/c1-17(2)18(3)7-8-19(4)26-11-12-27-25-16-21-15-22(29)9-10-23(21)20(5)24(25)13-14-28(26,27)6/h16-19,22,26-27,29H,7-15H2,1-6H3/t18-,19+,22?,26+,27-,28+/m0/s1 |
| InChIKey | PMFAVUXJMHHVPC-IDMGBSFASA-N |
| Mol Weight | 396.7 g/mol |
| Molecular Formula | C28H44O |
| Exact Mass | 396.339216 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DimmF9wycT4 |
|---|---|
| Name | Anthraergostatrienol |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 396.339216036 u |
| Formula | C28H44O |
| InChI | InChI=1S/C28H44O/c1-17(2)18(3)7-8-19(4)26-11-12-27-25-16-21-15-22(29)9-10-23(21)20(5)24(25)13-14-28(26,27)6/h16-19,22,26-27,29H,7-15H2,1-6H3/t18-,19+,22?,26+,27-,28+/m0/s1 |
| InChIKey | PMFAVUXJMHHVPC-IDMGBSFASA-N |
| Molecular Weight | 396.659 g/mol |
| SMILES | CC1=C2CCC(CC2=CC2=C1CC[C@]1([C@]2(CC[C@@]1([C@@](CC[C@](C)(C(C)C)[H])(C)[H])[H])[H])C)O |