| SpectraBase Compound ID | DXzv0OGQ7CW |
|---|---|
| InChI | InChI=1S/C29H48O3/c1-18(2)20(12-15-30)7-6-19(3)25-17-26(32)27-23-9-8-21-16-22(31)10-13-28(21,4)24(23)11-14-29(25,27)5/h8,12,18-19,22-27,30-32H,6-7,9-11,13-17H2,1-5H3/b20-12-/t19-,22+,23-,24+,25-,26-,27-,28+,29-/m1/s1 |
| InChIKey | OJMNRJCHPZMMLT-KLDFYBDNSA-N |
| Mol Weight | 444.7 g/mol |
| Molecular Formula | C29H48O3 |
| Exact Mass | 444.360345 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Dn4FRVDTvd8 |
|---|---|
| Name | Stigmasta-5,24(28)-diene-3,15,29-triol, (3.beta.,15.beta.,24Z)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 444.360345403 u |
| Formula | C29H48O3 |
| InChI | InChI=1S/C29H48O3/c1-18(2)20(12-15-30)7-6-19(3)25-17-26(32)27-23-9-8-21-16-22(31)10-13-28(21,4)24(23)11-14-29(25,27)5/h8,12,18-19,22-27,30-32H,6-7,9-11,13-17H2,1-5H3/b20-12-/t19-,22+,23-,24+,25-,26-,27-,28+,29-/m1/s1 |
| InChIKey | OJMNRJCHPZMMLT-KLDFYBDNSA-N |
| Molecular Weight | 444.700 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CC[C@](O)(C4)[H])C)[H])([C@](O)(C[C@@]1([C@@](CC\C(=C\CO)C(C)C)(C)[H])[H])[H])[H])C |