| SpectraBase Compound ID | GF7x4ogyYvw |
|---|---|
| InChI | InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-18(2)16-29-19(3)14-22-24(28(22,4)5)21(26(29)34)15-20(17-31)25(33)30(27,29)35/h10-13,15-16,19,21-22,24-25,27,31,33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22-,24+,25-,27+,29+,30+/m1/s1 |
| InChIKey | XMXZQPNIMGCMHC-RIEFUZAHSA-N |
| Mol Weight | 498.7 g/mol |
| Molecular Formula | C30H42O6 |
| Exact Mass | 498.298139 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 71hBHHjdIRM |
|---|---|
| Name | 3-O-(2'E,4'E-Decadienoyl)ingenol |
| Appearance | Colorless oil |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C30H42O6 |
| InChI | InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-18(2)16-29-19(3)14-22-24(28(22,4)5)21(26(29)34)15-20(17-31)25(33)30(27,29)35/h10-13,15-16,19,21-22,24-25,27,31,33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22-,24+,25-,27+,29+,30+/m1/s1 |
| InChIKey | XMXZQPNIMGCMHC-RIEFUZAHSA-N |
| Instrument Name | Hitachi M-80B |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np0200921 |
| Molecular Weight | 498.660 g/mol |
| Optical Rotation | [a]D23 = +89.09 (c = 0.10, MeOH) |
| Reported Formula | C30H42O6 |
| SMILES | OCC1=C[C@@]2(C([C@@]3([C@]([C@@]1(O)[H])([C@](C(=C3)C)(OC(\C=C\C=C\CCCCC)=O)[H])O)[C@@](C[C@@]1([C@]2(C1(C)C)[H])[H])(C)[H])=O)[H] |
| SPLASH | splash10-0udi-0903000000-17f8214c22bfb7b59599 |
| Source of Spectrum | G4-65-1250-4 |
| Wiley ID | 1883857 |