12-O-Decanoylphorbol-13-(2-methylbutyrate)

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Basic information

CAS: 250268-56-5
Standard SMILES: CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)C(C=C(CO)C[C@]3(O)C(=O)C(C)=CC23)C2C(C)(C)[C@@]21OC(=O)C(C)CC
InChIKey: MJYTZOPOHSKFOT-ZAJMFEHASA-N
Molecular formula: C35H54O8
Average molar mass: 602.8 g/mol
Monoisotopic mass: 602.38186868

Names & identifiers

Preferred name: 12-O-Decanoylphorbol-13-(2-methylbutyrate)
IUPAC: [(1S,6R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylbutanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate

Names & synonyms

12-O-Decanoylphorbol-13-(2-methylbutyrate)250268-56-5Decanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-(2-methyl-1-oxobutoxy)-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl esterDecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-(2-methyl-1-oxobutoxy)-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl esterRefChem:236409(4ar,7bs,8r,9r,9as)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-[(2-methylbutanoyl)oxy]-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1h-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl decanoateDTXSID20947887[dihydroxy-(hydroxymethyl)-tetramethyl-(2-methylbutanoyloxy)-oxo-[?]yl] decanoate4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-[(2-methylbutanoyl)oxy]-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl decanoate

Database identifiers

CAS: 250268-56-5
PubChem CID: 476547
DTXSID: DTXSID20947887

Properties

Computed structural properties

XLogP: 5.8
Topological polar surface area: 130 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 8
Rotatable bonds: 15
Heavy atoms: 43
Formal charge: 0
Complexity: 1,150

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Compound notes

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