13-(benzoyloxy)-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 benzoate

• ChemBase ID: 103464
• Molecular Formular: C34H36O8
• Molecular Mass: 572.64484
• Monoisotopic Mass: 572.24101811
• SMILES: CC1C(OC(=O)c2ccccc2)C2(OC(=O)c3ccccc3)C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C
• Canonical SMILES: OCC1=CC2C3C(C3(OC(=O)c3ccccc3)C(C(C2(C2C(C1)(O)C(=O)C(=C2)C)O)C)OC(=O)c1ccccc1)(C)C
• InChI: InChI=1S/C34H36O8/c1-19-15-25-32(39,27(19)36)17-21(18-35)16-24-26-31(3,4)34(26,42-30(38)23-13-9-6-10-14-23)28(20(2)33(24,25)40)41-29(37)22-11-7-5-8-12-22/h5-16,20,24-26,28,35,39-40H,17-18H2,1-4H3
• InChIKey: FQHYQCXMFZHLAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(benzoyloxy)-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 benzoate
• IUPAC Traditional name: 13-(benzoyloxy)-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 benzoate
• Synonyms: PHORBOL-12,13-DIBENZOATE

Database IDs

• CAS Number: 25405-85-0
• PubChem SID: 162102924
• PubChem CID: 429674

CALCULATED PROPERTIES

• Acid pKa: 12.57037
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.209717
• LogD (pH = 7.4): 4.209714
• Log P: 4.209717
• Molar Refractivity: 155.4214 cm^3
• Polarizability: 60.467125 Å^3
• Polar Surface Area: 130.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: GZ0591850

DETAILS

MP Biomedicals - 02151858

Off-white powder Moderately inflammatory, weak tumor promoter. POSSIBLE CARCINOGEN!