13-(acetyloxy)-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-14-yl tetradecanoate

• ChemBase ID: 103468
• Molecular Formular: C36H56O8
• Molecular Mass: 616.82504
• Monoisotopic Mass: 616.39751875
• SMILES: CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C2C=C(C)C3=O)C2C(C)(C)C12OC(=O)C
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C3C1(OC(=O)C)C3(C)C)C=C(CC1(C2C=C(C1=O)C)O)CO
• InChI: InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3
• InChIKey: PHEDXBVPIONUQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(acetyloxy)-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-14-yl tetradecanoate
• IUPAC Traditional name: tetradecanoylphorbol acetate
• Synonyms: Phorbol Acetate Myristate; Phorbol Monoacetate Monomyristate; PMA; 12-O-Tetradecanoylphorbol 13-acetate; 4β,9α,12β,13α,20-Pentahydroxytiglia-1,6-dien-3-one 12-tetradecanoate 13-acetate; PHORBOL-12-MYRISTATE-13-ACETATE; 4α-PHORBOL-12-MYRISTATE 13-ACETATE; Phorbol Myristate Acetate; Phorbol Acetate, Myristate; PHORBOL 12-MYRISTATE-13-ACETATE

Database IDs

• CAS Number: 16561-29-8; 63597-44-4
• PubChem SID: 162091311
• PubChem CID: 4792

CALCULATED PROPERTIES

• Acid pKa: 12.570371
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 5.692159
• LogD (pH = 7.4): 5.6921563
• Log P: 5.692159
• Molar Refractivity: 169.3183 cm^3
• Polarizability: 67.11437 Å^3
• Polar Surface Area: 130.36 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C; -20°C, Protect from light
• RTECS: QH4377000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

Product Information

• Purity: ~99%; 99%

DETAILS

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Purity: 99%
POSSIBLE CARCINOGEN!

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