| SpectraBase Compound ID | 2jApNgjpdLw |
|---|---|
| InChI | InChI=1S/C31H48O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,19-21,23,26-29H,8,12-18H2,1-7H3/b10-9+/t21-,23+,26+,27-,28+,29+,30+,31-/m1/s1 |
| InChIKey | SEXBOSYPRBHRRZ-SRZLVKJQSA-N |
| Mol Weight | 452.7 g/mol |
| Molecular Formula | C31H48O2 |
| Exact Mass | 452.365431 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6CQ67nRgu2r |
|---|---|
| Name | Stigmasterol, 3,4-dedihydro-, acetate(ester) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 452.365430784 u |
| Formula | C31H48O2 |
| InChI | InChI=1S/C31H48O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,19-21,23,26-29H,8,12-18H2,1-7H3/b10-9+/t21-,23+,26+,27-,28+,29+,30+,31-/m1/s1 |
| InChIKey | SEXBOSYPRBHRRZ-SRZLVKJQSA-N |
| Molecular Weight | 452.723 g/mol |
| SMILES | C=1(CC[C@]2(C(C1)=CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2([C@@](\C=C\[C@@](C(C)C)(CC)[H])(C)[H])[H])[H])C)[H])[H])C)OC(=O)C |