Cas no 41568-95-0 ( )

  structure
  structure
Product Name: 
CAS No:41568-95-0
MF:C32H42O8
MW:554.671090602875
CID:927109
PubChem ID:6450291
Update Time:2025-04-19

  Chemical and Physical Properties

Names and Identifiers

    • PHORBOL-13-ACETATE,12-O-N-DECA-2,4,6-TRIENOYL- B826416K077
    • CHEMBL446957
    • 41568-95-0
    • NSC-336793
    • 2,4,6-Decatrienoic 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,4abeta,7aalpha,7balpha,8alpha,9beta(2E,4E,6E),9aalpha]]-
    • F2Y2AD9QJM
    • (1S,2S,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0{2,6}.0{11,13}]pentadeca-3,8-dien-14-yl (2E,4E,6E)-deca-2,4,6-trienoate
    • 2,4,6-Decatrienoic 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,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha)]-
    • 2,4,6-Decatrienoic 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,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-
    • 38937-42-7
    • 13-O-Acetyl-12-O-deca-2,4,6-trienoylphorbol
    • NSC 336793
    •  
    • Inchi: 1S/C32H42O8/c1-7-8-9-10-11-12-13-14-25(35)39-28-20(3)31(38)23(26-29(5,6)32(26,28)40-21(4)34)16-22(18-33)17-30(37)24(31)15-19(2)27(30)36/h9-16,20,23-24,26,28,33,37-38H,7-8,17-18H2,1-6H3/b10-9+,12-11+,14-13+/t20-,23+,24-,26-,28-,30-,31-,32-/m1/s1
    • InChI Key: UUDRJPRIBMGADE-YNOQIDMFSA-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]1C2(C)C)O)=O)O)OC(/C=C/C=C/C=C/CCC)=O

Computed Properties

  • Exact Mass: 554.28800
  • Monoisotopic Mass: 554.28796829g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 40
  • Rotatable Bond Count: 10
  • Complexity: 1220
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 3
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.4
  • Topological Polar Surface Area: 130?2

Experimental Properties

  • PSA: 130.36000
  • LogP: 3.52050
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