4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate

Base Information

• Chemical Name: 4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate
• CAS No.: 57716-89-9
• Molecular Formula: C37H58 O8
• Molecular Weight: 402.74
• Hs Code.: 2916200090
• European Community (EC) Number: 637-343-6
• NSC Number: 262645
• UN Number: 2811
• DSSTox Substance ID: DTXSID00973306
• Nikkaji Number: J128.421E
• ChEMBL ID: CHEMBL502491
• Mol file: 57716-89-9.mol

Synonyms:4-methyl-TPA;4-O-methyl-12-O-tetradecanoylphorbol 13-acetate;4-O-methylphorbol 12-myristate 13-acetate;phorbol 12-myristate 13-acetate 4-O-methyl ether;PMA-4-O-methyl ether

Chemical Property of 4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate

Chemical Property:

• Vapor Pressure: 1.1E-21mmHg at 25°C
• Melting Point: 208-210oC
• Refractive Index: 1.5290 (estimate)
• Boiling Point: 684.4°Cat760mmHg
• Flash Point: 200.6°C
• PSA: 119.36000
• Density: 1.14g/cm³
• LogP: 6.40700
• Storage Temp.: −20°C
• XLogP3: 7.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 18
• Exact Mass: 630.41316880
• Heavy Atom Count: 45
• Complexity: 1170
• Transport DOT Label: Poison

Purity/Quality:

98% ^*data from raw suppliers

Phorbol 12-myristate 13-acetate 4-O-methyl ether ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T+
• Hazard Codes: T+
• Statements: 26/27/28-36/38
• Safety Statements: 26-28-36/37-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)OC)CO)C4C1(C4(C)C)OC(=O)C)O)C
• Isomeric SMILES: CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)OC)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C