| SpectraBase Compound ID | 3LxIUJuP9yk |
|---|---|
| InChI | InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-30-25(33)18(2)16-29(30)19(3)14-22-24(28(22,4)5)21(27(29)35)15-20(17-31)26(30)34/h10-13,15-16,19,21-22,24-26,31,33-34H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22-,24+,25+,26-,29+,30-/m1/s1 |
| InChIKey | NTIJYJFIIRTPHQ-SNWHNAKTSA-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 | 9AMMy9F0rKB |
|---|---|
| Name | 5-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)36-30-25(33)18(2)16-29(30)19(3)14-22-24(28(22,4)5)21(27(29)35)15-20(17-31)26(30)34/h10-13,15-16,19,21-22,24-26,31,33-34H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22-,24+,25+,26-,29+,30-/m1/s1 |
| InChIKey | NTIJYJFIIRTPHQ-SNWHNAKTSA-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 = -7.69 (c = 0.13, MeOH) |
| Reported Formula | C30H42O6 |
| SMILES | O[C@]1(C(=C[C@]23[C@@]1([C@@](C(CO)=C[C@](C3=O)([C@]1([C@@](C[C@]2(C)[H])(C1(C)C)[H])[H])[H])(O)[H])OC(\C=C\C=C\CCCCC)=O)C)[H] |
| SPLASH | splash10-0udi-0903000000-17f8214c22bfb7b59599 |
| Source of Spectrum | G4-65-1250-9 |
| Wiley ID | 1883860 |