| SpectraBase Compound ID | 2m0AxaQYOET |
|---|---|
| InChI | InChI=1S/C33H42O10/c1-18-14-15-32(7,8)26(37)16-25(40-21(4)34)20(3)29(41-22(5)35)27-28(43-31(38)24-12-10-9-11-13-24)19(2)17-33(27,39)30(18)42-23(6)36/h9-15,18-19,25,27-30,39H,3,16-17H2,1-2,4-8H3/b15-14+/t18-,19+,25-,27-,28+,29+,30-,33-/m1/s1 |
| InChIKey | QPKPYRGCZAZZJU-STMFRTFUSA-N |
| Mol Weight | 598.7 g/mol |
| Molecular Formula | C33H42O10 |
| Exact Mass | 598.277798 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | I2ajry4IDHr |
|---|---|
| Name | 5,7,14-Triacetoxy-3-(benzoyloxy)-15-hydroxy-9-oxo-Jatropha-6(17),11(E)-diene |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C33H42O10 |
| InChI | InChI=1S/C33H42O10/c1-18-14-15-32(7,8)26(37)16-25(40-21(4)34)20(3)29(41-22(5)35)27-28(43-31(38)24-12-10-9-11-13-24)19(2)17-33(27,39)30(18)42-23(6)36/h9-15,18-19,25,27-30,39H,3,16-17H2,1-2,4-8H3/b15-14+/t18-,19+,25-,27-,28+,29+,30-,33-/m1/s1 |
| InChIKey | QPKPYRGCZAZZJU-STMFRTFUSA-N |
| Molecular Weight | 598.689 g/mol |
| SMILES | O[C@@]12[C@@]([C@](C([C@@](CC(C(C)(C)\C=C\[C@]([C@]2(OC(=O)C)[H])(C)[H])=O)(OC(=O)C)[H])=C)(OC(=O)C)[H])([C@@](OC(=O)c2ccccc2)([C@@](C)(C1)[H])[H])[H] |
| SPLASH | splash10-0a4i-0900000000-1bbbc1fd74a6ffddc30c |
| Source of Spectrum | G4-61-755-9 |
| Synonyms | benzoic acid [(1S,2S,3aR,4R,5R,6E,11R,13R,13aR)-4,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylene-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] ester [(1S,2S,3aR,4R,5R,6E,11R,13R,13aR)-4,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate [(1S,2S,3aR,4R,5R,6E,11R,13R,13aR)-4,11,13-triacetoxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylene-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate [(1S,2S,3aR,4R,5R,6E,11R,13R,13aR)-4,11,13-triacetyloxy-2,5,8,8-tetramethyl-12-methylidene-3a-oxidanyl-9-oxidanylidene-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate |
| Wiley ID | 1607267 |