12-Deoxy-phorbol-13-heptanoate

Base Information

• Chemical Name: 12-Deoxy-phorbol-13-heptanoate
• CAS No.: 56577-03-8
• Molecular Formula: C27H40O6
• Molecular Weight: 460.6029
• UNII: GJ5TLU96TK
• DSSTox Substance ID: DTXSID80972019
• Mol file: 56577-03-8.mol

Synonyms:12-Deoxy-phorbol-13-heptanoate;12-Deoxyphorbol-13-heptanoate;56577-03-8;5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-alpha,1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-3-(hydroxymethyl)-1,1,6,8-alpha-tetramethyl-4a-beta,7b-alpha,9a-alpha-trihydroxy-, 9a-heptanoate;GJ5TLU96TK;DTXSID80972019;LS-58462;[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] heptanoate;4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl heptanoate;Heptanoic 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]azulen-9a-yl ester, [1aR-(1a.alpha.,1b.beta.,4a.beta.,7a.alpha.,7b.alpha.,8.alpha.,9a.alpha.)]-;Heptanoic 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]azulen-9a-yl ester, [1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9aalpha)]-

Chemical Property of 12-Deoxy-phorbol-13-heptanoate

Chemical Property:

• Vapor Pressure: 7.65E-17mmHg at 25°C
• Boiling Point: 598.9°Cat760mmHg
• Flash Point: 193.8°C
• Density: 1.21g/cm³
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 460.28248899
• Heavy Atom Count: 33
• Complexity: 902

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(=O)OC12CC(C3(C(C1C2(C)C)C=C(CC4(C3C=C(C4=O)C)O)CO)O)C
• Isomeric SMILES: CCCCCCC(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)CO)O)C