1,6,13-trihydroxy-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: 103467
• Molecular Formular: C34H54O7
• Molecular Mass: 574.78836
• Monoisotopic Mass: 574.38695407
• SMILES: CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C2C=C(C)C3=O)C2C(C)(C)C12O
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C3C1(O)C3(C)C)C=C(CC1(C2C=C(C1=O)C)O)CO
• InChI: InChI=1S/C34H54O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)41-30-23(3)33(39)25(28-31(4,5)34(28,30)40)19-24(21-35)20-32(38)26(33)18-22(2)29(32)37/h18-19,23,25-26,28,30,35,38-40H,6-17,20-21H2,1-5H3
• InChIKey: XLCISDOVNFLSGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6,13-trihydroxy-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: 1,6,13-trihydroxy-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
• Synonyms: PHORBOL-12-MONOMYRISTATE

Database IDs

• CAS Number: 20839-06-9
• PubChem SID: 162090861
• PubChem CID: 13858094

CALCULATED PROPERTIES

• LogD (pH = 7.4): 5.2510304
• Log P: 5.251034
• Molar Refractivity: 160.1668 cm^3
• Polarizability: 63.275776 Å^3
• Polar Surface Area: 124.29 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false
• Acid pKa: 12.506612
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 5.251034

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: XB8580000

DETAILS

MP Biomedicals - 02151862

Not inflammatory POSSIBLE CARCINOGEN!