14-(butanoyloxy)-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 butanoate

• ChemBase ID: 103465
• Molecular Formular: C28H40O8
• Molecular Mass: 504.6124
• Monoisotopic Mass: 504.27231824
• SMILES: CCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C2C=C(C)C3=O)C2C(C)(C)C12OC(=O)CCC
• Canonical SMILES: CCCC(=O)OC1C(C)C2(O)C(C3C1(OC(=O)CCC)C3(C)C)C=C(CC1(C2C=C(C1=O)C)O)CO
• InChI: InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3
• InChIKey: BQJRUJTZSGYBEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(butanoyloxy)-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 butanoate
• IUPAC Traditional name: 14-(butanoyloxy)-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 butanoate
• Synonyms: PHORBOL-12,13-DIBUTYRATE

Database IDs

• CAS Number: 37558-16-0
• PubChem SID: 162090686
• PubChem CID: 500033

CALCULATED PROPERTIES

• Acid pKa: 12.570371
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.391577
• LogD (pH = 7.4): 2.3915741
• Log P: 2.391577
• Molar Refractivity: 132.5362 cm^3
• Polarizability: 52.427135 Å^3
• Polar Surface Area: 130.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C
• RTECS: EK7767000

DETAILS

MP Biomedicals - 02151859

White powder Moderate tumor promoter. POSSIBLE CARCINOGEN!