14-(decanoyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl decanoate

• ChemBase ID: 103466
• Molecular Formular: C40H64O8
• Molecular Mass: 672.93136
• Monoisotopic Mass: 672.46011901
• SMILES: CCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C2C=C(C)C3=O)C2C(C)(C)C12OC(=O)CCCCCCCCC
• Canonical SMILES: CCCCCCCCCC(=O)OC1C(C)C2(O)C(C3C1(OC(=O)CCCCCCCCC)C3(C)C)C=C(CC1(C2C=C(C1=O)C)O)CO
• InChI: InChI=1S/C40H64O8/c1-7-9-11-13-15-17-19-21-32(42)47-36-28(4)39(46)30(24-29(26-41)25-38(45)31(39)23-27(3)35(38)44)34-37(5,6)40(34,36)48-33(43)22-20-18-16-14-12-10-8-2/h23-24,28,30-31,34,36,41,45-46H,7-22,25-26H2,1-6H3
• InChIKey: DGOSGFYDFDYMCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(decanoyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl decanoate
• IUPAC Traditional name: 14-(decanoyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl decanoate
• Synonyms: 4α-Phorbol 12-13-dicaprinate; 4αPDD; 4-α-PHORBOL-12,13-DIDECANOATE; PDD; Phorbol 12,13-dicaprinate; PHORBOL-12,13-DIDECANOATE

Database IDs

• CAS Number: 27536-56-7; 24928-17-4
• PubChem SID: 162102925
• PubChem CID: 537379

CALCULATED PROPERTIES

• Acid pKa: 12.570371
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 7.726401
• LogD (pH = 7.4): 7.726398
• Log P: 7.726401
• Molar Refractivity: 187.7482 cm^3
• Polarizability: 74.46961 Å^3
• Polar Surface Area: 130.36 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C; -20°C, Store Under Nitrogen, Protect from light
• RTECS: GZ0653000

DETAILS

MP Biomedicals - 02151861

Standard negative control for phorbol-12,13-didecanoate. POSSIBLE CARCINOGEN!

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