chempirical

12-O-Tetradecanoylphorbol-13-acetate

C36H56O8CAS 16561-29-8616.84 g/mol

Open in Covalent MOL file
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AlcoholAlkeneEsterKetone

Properties

Molecular formula
C36H56O8
Molar mass
616.84 g/mol
Exact mass
616.3975 Da
logP
5.75Crippen estimate
Polar surface area
130.4 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
15
Stereocentres
R, R, S, S, R, S, R, Sin SMILES atom order

Identifiers

CAS number
16561-29-8
SMILES
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O
InChIKey
PHEDXBVPIONUQT-RGYGYFBISA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

22 names · show all
  • Tetradecanoic acid, (1aR,1bS,4aR,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
  • Myristic acid, 9-ester with 1,1aα,1bβ,4,4a,7aα,7b,8,9,9a-decahydro-4aβ,7bα,9β,9aα-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8α-tetramethyl-5H-cyclopropa[3,4]benz[1,2-e]azulen-5-one 9a-acetate, (+)-
  • 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-(1aα,1bβ,4aβ,7aα,7bα,8α,9β,9aα)]-
  • 1H-Cyclopropa[3,4]benz[1,2-e]azulene, tetradecanoic acid deriv.
  • 13-O-Acetylphorbol 12-myristate
  • Phorbol myristate acetate
  • 12-O-Tetradecanoylphorbol 13-acetate
  • Factor A1 (croton oil)
  • 12-Tetradecanoylphorbol 13-acetate
  • Tetradecanoylphorbol acetate
  • Phorbol 12-tetradecanoate 13-acetate
  • Phorbol 12-myristate 13-acetate
  • TPA
  • Factor A1
  • PMA
  • 4β-Phorbol 12-myristate 13-acetate
  • PMA (tumor promoter)
  • β-Phorbol 12-myristate 13-acetate
  • 12-Tetradecanoylphorbol 13-monoacetate
  • TPA (phorbol derivative)
  • NSC 262244
  • PD 616

Work with 12-O-Tetradecanoylphorbol-13-acetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Phorbol 12,13-dibutyrate37558-16-082 % similar Phorbol17673-25-555 % similar Thapsigargin67526-95-832 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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