| SpectraBase Compound ID | LXz4FpcZADm |
|---|---|
| InChI | InChI=1S/C44H56O19/c1-13-29(48)57-34-42-27(17-31(50)53-12)36(6,32(56-23(4)46)25-14-15-54-19-25)18-28(55-22(3)45)44(42)39(9)26(16-30(49)52-11)37(7)20-41(39,61-40(10,62-42)63-44)43(34,60-24(5)47)33(37)58-35(51)38(8)21(2)59-38/h14-15,19,21,26-28,32-34H,13,16-18,20H2,1-12H3/t21-,26+,27-,28-,32+,33+,34+,36-,37+,38+,39-,40+,41-,42-,43-,44+/m1/s1 |
| InChIKey | REQCDEGGOYWNLI-AHYNMYPTSA-N |
| Mol Weight | 888.9 g/mol |
| Molecular Formula | C44H56O19 |
| Exact Mass | 888.34158 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | J0GBjhrmgZw |
|---|---|
| Name | 2,11-Diacetoxyswietenialide D |
| Appearance | White amorphous powder |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C44H56O19 |
| InChI | InChI=1S/C44H56O19/c1-13-29(48)57-34-42-27(17-31(50)53-12)36(6,32(56-23(4)46)25-14-15-54-19-25)18-28(55-22(3)45)44(42)39(9)26(16-30(49)52-11)37(7)20-41(39,61-40(10,62-42)63-44)43(34,60-24(5)47)33(37)58-35(51)38(8)21(2)59-38/h14-15,19,21,26-28,32-34H,13,16-18,20H2,1-12H3/t21-,26+,27-,28-,32+,33+,34+,36-,37+,38+,39-,40+,41-,42-,43-,44+/m1/s1 |
| InChIKey | REQCDEGGOYWNLI-AHYNMYPTSA-N |
| Instrument Name | Finnigan MAT 95 |
| Ionization Type | EI Positive ion |
| Literature Reference DOI | 10.1021/np900139c |
| Molecular Weight | 888.913 g/mol |
| Optical Rotation | [a]D20 = -25 (c = 0.12, CH3OH) |
| Reported Formula | C44H56O19 |
| SMILES | [C@@]12([C@@]34[C@]5([C@@]([C@@]6([C@]([C@]([C@@]2(CC(OC)=O)[H])(C[C@@]16O[C@](O3)(O5)C)C)(OC([C@]1(C)[C@@](C)(O1)[H])=O)[H])OC(C)=O)(OC(=O)CC)[H])[C@@]([C@@](C[C@]4(OC(C)=O)[H])([C@@](OC(C)=O)(c1ccoc1)[H])C)(CC(OC)=O)[H])C |
| SPLASH | splash10-001i-9101210050-7d50b49da1252ac2f95f |
| Source of Spectrum | G4-72-SM58-9 |
| Wiley ID | 1876842 |