12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate
PubChem CID: 476549
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| Compound Synonyms | 12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate, 250268-59-8, Dodecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-(2-methyl-1-oxobutoxy)-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl ester, [dihydroxy-(hydroxymethyl)-tetramethyl-(2-methylbutanoyloxy)-oxo-[?]yl] dodecanoate, Dodecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-(2-methyl-1-oxobutoxy)-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl ester, CHEMBL2375781, DTXSID80947888, 12-O-(2-methyl)butyryl-phorbol-13-dodecanoate, 4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-[(2-methylbutanoyl)oxy]-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl dodecanoate |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C37H58O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HNUDFMQYCDPTHE-QPUDZDCCSA-N |
| Fcsp3 | 0.8108108108108109 |
| Logs | -5.19 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.419 |
| Compound Name | 12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.413 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.413 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 630.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.951150600000002 |
| Inchi | InChI=1S/C37H58O8/c1-8-10-11-12-13-14-15-16-17-18-29(39)45-37-30(34(37,6)7)27-20-26(22-38)21-35(42)28(19-24(4)31(35)40)36(27,43)25(5)32(37)44-33(41)23(3)9-2/h19-20,23,25,27-28,30,32,38,42-43H,8-18,21-22H2,1-7H3/t23?,25-,27+,28-,30-,32-,35-,36-,37-/m1/s1 |
| Smiles | CCCCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)C(C)CC)C)O)C=C(C4=O)C)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients