| SpectraBase Compound ID | 4wGwGLYzuum |
|---|---|
| InChI | InChI=1S/C42H54O18/c1-12-27(46)54-32-40-25(16-29(48)51-11)34(5,30(53-21(3)43)23-13-14-52-18-23)17-26(45)42(40)37(8)24(15-28(47)50-10)35(6)19-39(37,58-38(9,59-40)60-42)41(32,57-22(4)44)31(35)55-33(49)36(7)20(2)56-36/h13-14,18,20,24-26,30-32,45H,12,15-17,19H2,1-11H3/t20-,24+,25-,26-,30+,31+,32+,34-,35+,36+,37-,38+,39-,40-,41-,42+/m1/s1 |
| InChIKey | LLOGDJRONUILKU-PKXBESHXSA-N |
| Mol Weight | 846.9 g/mol |
| Molecular Formula | C42H54O18 |
| Exact Mass | 846.331015 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | HolCVmYQvec |
|---|---|
| Name | 2-Acetoxyswietenialide D |
| Appearance | White powder |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C42H54O18 |
| InChI | InChI=1S/C42H54O18/c1-12-27(46)54-32-40-25(16-29(48)51-11)34(5,30(53-21(3)43)23-13-14-52-18-23)17-26(45)42(40)37(8)24(15-28(47)50-10)35(6)19-39(37,58-38(9,59-40)60-42)41(32,57-22(4)44)31(35)55-33(49)36(7)20(2)56-36/h13-14,18,20,24-26,30-32,45H,12,15-17,19H2,1-11H3/t20-,24+,25-,26-,30+,31+,32+,34-,35+,36+,37-,38+,39-,40-,41-,42+/m1/s1 |
| InChIKey | LLOGDJRONUILKU-PKXBESHXSA-N |
| Instrument Name | Finnigan MAT 95 |
| Ionization Type | EI Positive ion |
| Literature Reference DOI | 10.1021/np900139c |
| Molecular Weight | 846.876 g/mol |
| Optical Rotation | [a]D20 = -45 (c = 1.2, CH3OH) |
| Reported Formula | C42H54O18 |
| SMILES | O[C@]1([C@@]23[C@@]4([C@]([C@]5([C@@]([C@]6([C@]([C@@]3([C@@]([C@@](C1)([C@@](OC(C)=O)(c1ccoc1)[H])C)(CC(OC)=O)[H])O[C@](O2)(C)O[C@]46C5)(OC(=O)CC)[H])OC(C)=O)(OC([C@]1(C)[C@@](C)(O1)[H])=O)[H])C)(CC(OC)=O)[H])C)[H] |
| SPLASH | splash10-0udj-9888843070-40107affeaf96c39ffb0 |
| Source of Spectrum | G4-72-SM48-7 |
| Wiley ID | 1876841 |