[13,14-bis(acetyloxy)-1,6-dihydroxy-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: 103471
• Molecular Formular: C26H34O9
• Molecular Mass: 490.54276
• Monoisotopic Mass: 490.22028267
• SMILES: CC1C(OC(=O)C)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)OC(=O)C
• InChI: InChI=1S/C26H34O9/c1-12-8-19-24(31,21(12)30)10-17(11-33-14(3)27)9-18-20-23(6,7)26(20,35-16(5)29)22(34-15(4)28)13(2)25(18,19)32/h8-9,13,18-20,22,31-32H,10-11H2,1-7H3
• InChIKey: LASMKIAVFGUYEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [13,14-bis(acetyloxy)-1,6-dihydroxy-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: [13,14-bis(acetyloxy)-1,6-dihydroxy-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-12,13,20-TRIACETATE

Database IDs

• CAS Number: 19891-05-5
• PubChem SID: 162090876
• PubChem CID: 538178

CALCULATED PROPERTIES

• Acid pKa: 12.571466
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.54249346
• LogD (pH = 7.4): 0.54249054
• Log P: 0.54249346
• Molar Refractivity: 123.2319 cm^3
• Polarizability: 48.954258 Å^3
• Polar Surface Area: 136.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: GZ0591950

DETAILS

MP Biomedicals - 02151868

White powder POSSIBLE CARCINOGEN!