| SpectraBase Compound ID | JWfjsVcgiuL |
|---|---|
| InChI | InChI=1S/C35H52O2/c1-22(2)23(3)12-13-24(4)32-16-17-33-31-21-27-20-28(37-34(36)26-10-8-7-9-11-26)14-15-29(27)25(5)30(31)18-19-35(32,33)6/h12-13,21-24,26,28,32-33H,7-11,14-20H2,1-6H3/b13-12+/t23-,24+,28?,32+,33-,35+/m0/s1 |
| InChIKey | AIMBWWMBZOUZBM-OIGAIRBKSA-N |
| Mol Weight | 504.8 g/mol |
| Molecular Formula | C35H52O2 |
| Exact Mass | 504.396731 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LgU66rVhpfc |
|---|---|
| Name | Anthraergostatetraenol hexahydrobenzoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 504.396730912 u |
| Formula | C35H52O2 |
| InChI | InChI=1S/C35H52O2/c1-22(2)23(3)12-13-24(4)32-16-17-33-31-21-27-20-28(37-34(36)26-10-8-7-9-11-26)14-15-29(27)25(5)30(31)18-19-35(32,33)6/h12-13,21-24,26,28,32-33H,7-11,14-20H2,1-6H3/b13-12+/t23-,24+,28?,32+,33-,35+/m0/s1 |
| InChIKey | AIMBWWMBZOUZBM-OIGAIRBKSA-N |
| Molecular Weight | 504.799 g/mol |
| SMILES | C1=C2C(=C(C3=C1CC(CC3)OC(C1CCCCC1)=O)C)CC[C@]1([C@]2(CC[C@@]1([C@@](\C=C\[C@@](C(C)C)(C)[H])(C)[H])[H])[H])C |