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

• ChemBase ID: 104512
• Molecular Formular: C38H60O9
• Molecular Mass: 660.8776
• Monoisotopic Mass: 660.4237335
• SMILES: CCCCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C2C=C(C)C3=O)C2C(C)(CO)C12OC(=O)C
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C3C1(OC(=O)C)C3(C)CO)C=C(CC1(C2C=C(C1=O)C)O)CO
• InChI: InChI=1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3
• InChIKey: DYHBGVHTKOPQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(acetyloxy)-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl hexadecanoate
• IUPAC Traditional name: 13-(acetyloxy)-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl hexadecanoate
• Synonyms: PHORBOL 16-HYDROXY 12-PALMITATE 13-ACETATE

Database IDs

• CAS Number: 53202-98-5
• PubChem SID: 162091566
• PubChem CID: 4411031

CALCULATED PROPERTIES

• Acid pKa: 12.568786
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 5.300525
• LogD (pH = 7.4): 5.3005223
• Log P: 5.300525
• Molar Refractivity: 180.295 cm^3
• Polarizability: 71.42791 Å^3
• Polar Surface Area: 150.59 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02156221

POSSIBLE CARCINOGEN!