Cas no 53202-98-5 (12-O-Hexadecanoyl-16-hydroxyphorbol-13-acetate)

12-O-Hexadecanoyl-16-hydroxyphorbol-13-acetate structure
53202-98-5 structure
Product Name:12-O-Hexadecanoyl-16-hydroxyphorbol-13-acetate
CAS No:53202-98-5
MF:C38H60O9
MW:660.877613067627
CID:368975
PubChem ID:334044
Update Time:2025-04-19

12-O-Hexadecanoyl-16-hydroxyphorbol-13-acetate Chemical and Physical Properties

Names and Identifiers

    • Hexadecanoic acid,(1S,1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,3-bis(hydroxymethyl)-1,6,8-trimethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-ylester (9CI)
    • Hexadecanoic acid, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,3-bis(hydroxymethyl)-1,6,8-trimethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester, (1S-(1.α.,1a.α.,1b.β.
    • Hexadecanoic acid,(1S,1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-...
    • Hexadecanoic acid,(1S,1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,3-b
    • PHORBOL 16-HYDROXY 12-PALMITATE 13-ACETATE
    • 12-O-Hexadecanoyl-16-hydroxyphorbol-13-acetate, 16-OH-Phorbol 12-palmitate-13-acetate, HHPA
    • 16-HYDROXYPHORBOL 12-PALMITATE 13-ACETATE
    • amp
    • croton factor F1
    • PHORBOL 16-HYDROXY 12-PALMITATE 13- &amp
    • 12-O-Hexadecanoyl-16-hydroxyphorbol-13-acetate
    • PHORBOL-13-ACETATE, 12-O-PALMITOYL-16-HYDROXY
    • (1S,1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acetoxy-4a,7b-dihydroxy-1,3-bis(hydroxymethyl)-1,6,8-trimethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl hexadecanoate
    • C09153
    • NSC338250
    • 53202-98-5
    • DTXSID301098259
    • [(1S,2S,6R,10S,11R,12S,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate
    • Hexadecanoic acid,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,3-bis(hydroxymethyl)-1,6,8-trimethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester, (1S-(1.alpha.,1a.alpha.,1b.beta.,4a.beta.,7a.alpha.,7b.alpha.,8.alpha.,9.beta.,9a.alpha.))-
    • CHEBI:744
    • NSC-338250
    • 12-O-Palmitoyl-16-hydroxyphorbol 13-acetate
    • Q27105348
    • 12-O-Palmitoyl-16-hydroxyphorbol-13-acetate
    • CHEMBL4296990
    • Hexadecanoic acid, (1S,1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,3-bis(hydroxymethyl)-1,6,8-trimethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester
    • 16-hydroxyphorbol 13-decanoate 12-palmitate
    • Inchi： 1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3/t26-,29+,30-,32-,34-,35-,36-,37-,38-/m1/s1
    • InChI Key： DYHBGVHTKOPQDM-SGPTVBMASA-N
    • SMILES： O(C(C)=O)[C@@]12[C@@H]([C@@H](C)[C@@]3([C@@H]4C=C(C)C([C@]4(CC(CO)=C[C@H]3[C@@H]1[C@@]2(C)CO)O)=O)O)OC(CCCCCCCCCCCCCCC)=O

Computed Properties

  • Exact Mass: 660.4239
  • Monoisotopic Mass: 660.42373349g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 9
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 0
  • Rotatable Bond Count: 20
  • Complexity: 1210
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 9
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 47
  • Tautomer Count: 3
  • XLogP3: 6.4
  • Topological Polar Surface Area: 151

Experimental Properties

  • Color/Form: Not determined
  • Density: 1.0207 (rough estimate)
  • Boiling Point: 603.09°C (rough estimate)
  • Refractive Index: 1.5290 (estimate)
  • PSA: 150.59
  • Solubility: Not determined

12-O-Hexadecanoyl-16-hydroxyphorbol-13-acetate Security Information

  • WGK Germany：3
  • Hazard Category Code： 26/27/28-36/38
  • Safety Instruction： 26-27-36/37/39-45
  • FLUKA BRAND F CODES：10-21
  • Hazardous Material Identification： T+
  • Risk Phrases：26/27/28-36/38

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