| SpectraBase Compound ID | CA0oTnxDtwF |
|---|---|
| InChI | InChI=1S/C29H42O9/c1-14-9-21(37-23(32)15(14)2)26(5,33)29(35)20(31)13-27(34)18-11-22-28(38-22)12-16(36-6)10-19(30)25(28,4)17(18)7-8-24(27,29)3/h16-18,20-22,31,33-35H,7-13H2,1-6H3/t16-,17-,18+,20-,21?,22+,24-,25-,26-,27+,28+,29-/m0/s1 |
| InChIKey | NOHSWOPJQMNCOF-FZDKHTNSSA-N |
| Mol Weight | 534.6 g/mol |
| Molecular Formula | C29H42O9 |
| Exact Mass | 534.282883 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | IpY5baWoVA3 |
|---|---|
| Name | Withangulatin H |
| Appearance | Colorless gum |
| Copyright | Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C29H42O9 |
| InChI | InChI=1S/C29H42O9/c1-14-9-21(37-23(32)15(14)2)26(5,33)29(35)20(31)13-27(34)18-11-22-28(38-22)12-16(36-6)10-19(30)25(28,4)17(18)7-8-24(27,29)3/h16-18,20-22,31,33-35H,7-13H2,1-6H3/t16-,17-,18+,20-,21?,22+,24-,25-,26-,27+,28+,29-/m0/s1 |
| InChIKey | NOHSWOPJQMNCOF-FZDKHTNSSA-N |
| Instrument Name | JEOL JMS 700 |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np0701374 |
| Molecular Weight | 534.646 g/mol |
| Optical Rotation | [a]D25 = -4.1 (c = 0.03, MeOH) |
| Reported Formula | C29H42O9 |
| SMILES | O[C@]([C@]1([C@]2(CC[C@@]3([C@]4(C(C[C@@](C[C@@]44[C@@](C[C@]3([C@@]2(C[C@@]1(O)[H])O)[H])(O4)[H])(OC)[H])=O)C)[H])C)O)(C1CC(=C(C(O1)=O)C)C)C |
| SPLASH | splash10-0kxr-0900300000-40d07986e264d3cb4d02 |
| Source of Spectrum | G4-70-1151-7 |
| Wiley ID | 1874573 |