12-O-2Z,4E-Octadienoyl-4-deoxyphorbol 13-acetate
PubChem CID: 5281385
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| Compound Synonyms | 70028-76-1, CHEMBL518848, C09143, 12-O-2Z,4E-Octadienoyl-4-deoxyphorbol 13-acetate, DTXSID701098156, 2,4-Octadienoic acid, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester, [1aR-[1aI+/-,1bI(2),4aI(2),7aI+/-,7bI+/-,8I+/-,9I(2)(2Z,4E),9aI+/-]]- |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2Z,4E)-octa-2,4-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C30H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALKHEZOKTHCOBM-MGZHOKCZSA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -4.644 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.933 |
| Compound Name | 12-O-2Z,4E-Octadienoyl-4-deoxyphorbol 13-acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 512.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.635686600000002 |
| Inchi | InChI=1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11-/t18-,21+,22-,23+,26-,27-,29+,30-/m1/s1 |
| Smiles | CCC/C=C/C=C\C(=O)O[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@H]3CC(=C[C@H]2[C@H]4[C@@]1(C4(C)C)OC(=O)C)CO)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Tirucalli (Plant) Rel Props:Source_db:cmaup_ingredients