| SpectraBase Compound ID | A6BmC2saTlF |
|---|---|
| InChI | InChI=1S/C31H50O4/c1-8-22(19(2)3)10-9-20(4)25-11-12-26-29-27(14-16-31(25,26)7)30(6)15-13-24(34-21(5)32)17-23(30)18-28(29)35-33/h9-10,18-20,22,24-29,33H,8,11-17H2,1-7H3/b10-9+/t20-,22-,24+,25-,26+,27+,28-,29+,30+,31-/m1/s1 |
| InChIKey | RPKHPQWHRXQGMV-KGRIQHSMSA-N |
| Mol Weight | 486.7 g/mol |
| Molecular Formula | C31H50O4 |
| Exact Mass | 486.37091 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3oXLzc1x5sD |
|---|---|
| Name | (22E)-3.beta.Acetoxy-7.alpha,-hydroperoxystigmasta-5,22-diene |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 486.370910086 u |
| Formula | C31H50O4 |
| InChI | InChI=1S/C31H50O4/c1-8-22(19(2)3)10-9-20(4)25-11-12-26-29-27(14-16-31(25,26)7)30(6)15-13-24(34-21(5)32)17-23(30)18-28(29)35-33/h9-10,18-20,22,24-29,33H,8,11-17H2,1-7H3/b10-9+/t20-,22-,24+,25-,26+,27+,28-,29+,30+,31-/m1/s1 |
| InChIKey | RPKHPQWHRXQGMV-KGRIQHSMSA-N |
| Molecular Weight | 486.737 g/mol |
| SMILES | [C@@]12([C@]([C@@]3([C@@](C=C4[C@@]([C@]3(CC2)[H])(CC[C@](OC(=O)C)(C4)[H])C)(OO)[H])[H])(CC[C@@]1([C@@](\C=C\[C@](C(C)C)(CC)[H])(C)[H])[H])[H])C |