[13-(acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-8-yl]methyl acetate

• ChemBase ID: 103463
• Molecular Formular: C24H32O8
• Molecular Mass: 448.50608
• Monoisotopic Mass: 448.20971798
• SMILES: CC1C(O)C2(OC(=O)C)C(C3C=C(COC(=O)C)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C
• Canonical SMILES: CC(=O)OCC1=CC2C3C(C3(C)C)(OC(=O)C)C(C(C2(C2C(C1)(O)C(=O)C(=C2)C)O)C)O
• InChI: InChI=1S/C24H32O8/c1-11-7-17-22(29,19(11)27)9-15(10-31-13(3)25)8-16-18-21(5,6)24(18,32-14(4)26)20(28)12(2)23(16,17)30/h7-8,12,16-18,20,28-30H,9-10H2,1-6H3
• InChIKey: VCQRVYCLJARKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [13-(acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-8-yl]methyl acetate
• IUPAC Traditional name: [13-(acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-8-yl]methyl acetate
• Synonyms: PHORBOL-13,20-DIACETATE

Database IDs

• CAS Number: 41621-85-6
• PubChem SID: 162090685
• PubChem CID: 13858098

CALCULATED PROPERTIES

• Acid pKa: 12.536891
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.10136804
• LogD (pH = 7.4): 0.10136491
• Log P: 0.10136808
• Molar Refractivity: 114.0804 cm^3
• Polarizability: 45.10134 Å^3
• Polar Surface Area: 130.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02151857

White powder Intermediate for preparing phorbol diesters. POSSIBLE CARCINOGEN!