chempirical

Phorbol 12,13-dibutyrate

C28H40O8CAS 37558-16-0504.62 g/mol

Open in Covalent MOL file
OOHOOHOHOOO
AlcoholAlkeneEsterKetone

Properties

Molecular formula
C28H40O8
Molar mass
504.62 g/mol
Exact mass
504.2723 Da
logP
2.63Crippen estimate
Polar surface area
130.4 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
7
Stereocentres
R, R, S, S, R, S, R, Sin SMILES atom order

Identifiers

CAS number
37558-16-0
SMILES
CCCC(=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(=O)CCC
InChIKey
BQJRUJTZSGYBEZ-YVQNUNKESA-N
InChI
InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1

Weigh it out

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

Names and synonyms

7 names
  • Butanoic 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-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulene-9,9a-diyl ester
  • Butanoic acid, 1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulene-9,9a-diyl ester, [1aR-(1aα,1bβ,4aβ,7aα,7bα,8α,9β,9aα)]-
  • 9aH-Cyclopropa[3,4]benz[1,2-e]azulene, butanoic acid deriv.
  • 4β-Phorbol 12,13-dibutyrate
  • 12,13-Di-O-butyrylphorbol
  • PDBU
  • Phorbol dibutyrate

Work with Phorbol 12,13-dibutyrate

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

12-O-Tetradecanoylphorbol-13-acetate16561-29-882 % similar Phorbol17673-25-559 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia