4alpha-Phorbol 12-myristate 13-acetate
PubChem CID: 122634
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| Compound Synonyms | 63597-44-4, 4alpha-Phorbol 12-myristate 13-acetate, 4alpha-PMA, 4, A-TPA, 4alpha-TPA, [(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate, SR-01000076082, PMA, 4ALPHA-PHORBOL12-MYRISTATE13-ACETATE, PHEDXBVPIONUQT-LQLWEASQSA-N, .alpha.-TPA, 4.alpha.-TPA, 4alpha-Phorbol-12-myristate-13-acetate, Lopac0_001032, [acetoxy-dihydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] tetradecanoate, 4-.alpha.-Phorbol 13 acetate, CHEMBL2373592, HMS3263O05, Tox21_501032, MFCD00153860, CCG-205110, LP01032, SDCCGSBI-0051003.P002, NCGC00094321-01, NCGC00094321-02, NCGC00094321-03, NCGC00094321-05, NCGC00261717-01, 6357-44-4, DA-49762, Tetradecanoic acid, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, (1aR-(1aalpha,1bbeta,4aalpha,7aalpha,7balpha,8alpha,9beta,9aalpha))-, 4 alpha -Phorbol 12-myristate 13-acetate, 4.alpha.-Phorbol 12-myristate 13-acetate, HY-106029, CS-0024660, EU-0101032, P 8139, 4-alpha-Phorbol 12-Myristate 13-Acetate >99%, SR-01000076082-1, SR-01000076082-6, SR-01000076082-7, 4alpha-Phorbol 12-myristate 13-acetate, solid, >=95% (TLC), (1S,2S,6S,10S,11R,13S,14R,15R)-13-(ACETYLOXY)-1,6-DIHYDROXY-8-(HYDROXYMETHYL)-4,12,12,15-TETRAMETHYL-5-OXOTETRACYCLO[8.5.0.0(2),?.0(1)(1),(1)(3)]PENTADECA-3,8-DIEN-14-YL TETRADECANOATE, Tetradecanoic acid, (1aR,1bS,4aS,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester, Tetradecanoic acid,(1ar,1bs,4as,7as,7bs,8r,9r,9as)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9- |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C36H56O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHEDXBVPIONUQT-LQLWEASQSA-N |
| Fcsp3 | 0.8055555555555556 |
| Logs | -4.774 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.153 |
| Compound Name | 4alpha-Phorbol 12-myristate 13-acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.398 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 616.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.668883200000002 |
| Inchi | InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34+,35-,36-/m1/s1 |
| Smiles | CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C |
| 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