| SpectraBase Compound ID | Ab59sapv3aK |
|---|---|
| InChI | InChI=1S/C37H48O12/c1-19(2)34(42)49-31-30(46-24(7)39)22(5)29(45-23(6)38)27-28(48-35(43)26-14-12-11-13-15-26)21(4)18-37(27,44)33(47-25(8)40)20(3)16-17-36(9,10)32(31)41/h11-17,19-21,27-31,33,44H,5,18H2,1-4,6-10H3/b17-16+/t20-,21+,27-,28+,29+,30+,31+,33-,37-/m1/s1 |
| InChIKey | MXOYUWCRNWWMAH-DWCSNBIVSA-N |
| Mol Weight | 684.8 g/mol |
| Molecular Formula | C37H48O12 |
| Exact Mass | 684.314577 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 8Y2Oakz6PXx |
|---|---|
| Name | 5,7,14-tris(Acetoxy)-3-(benzoyloxy)-8-(isobutyroyloxy)-15-hydroxy-9-oxo-Jatropha-6(17),11(E)-diene |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C37H48O12 |
| InChI | InChI=1S/C37H48O12/c1-19(2)34(42)49-31-30(46-24(7)39)22(5)29(45-23(6)38)27-28(48-35(43)26-14-12-11-13-15-26)21(4)18-37(27,44)33(47-25(8)40)20(3)16-17-36(9,10)32(31)41/h11-17,19-21,27-31,33,44H,5,18H2,1-4,6-10H3/b17-16+/t20-,21+,27-,28+,29+,30+,31+,33-,37-/m1/s1 |
| InChIKey | MXOYUWCRNWWMAH-DWCSNBIVSA-N |
| Molecular Weight | 684.779 g/mol |
| SMILES | O[C@@]12[C@@]([C@](C([C@@]([C@@](C(C(C)(C)\C=C\[C@]([C@]2(OC(=O)C)[H])(C)[H])=O)(OC(=O)C(C)C)[H])(OC(=O)C)[H])=C)(OC(=O)C)[H])([C@@](OC(=O)c2ccccc2)([C@@](C)(C1)[H])[H])[H] |
| SPLASH | splash10-0a4i-0900000000-e3469c8e26f17f4ad9ec |
| Source of Spectrum | G4-61-755-5 |
| Wiley ID | 1607271 |