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

• ChemBase ID: 105268
• Molecular Formular: C26H36O7
• Molecular Mass: 460.55984
• Monoisotopic Mass: 460.24610349
• SMILES: CC(C)C(=O)OC12CC(C)C3(O)C(C=C(COC(=O)C)CC4(O)C3C=C(C)C4=O)C1C2(C)C
• Canonical SMILES: CC(=O)OCC1=CC2C3C(C3(C)C)(OC(=O)C(C)C)CC(C2(C2C(C1)(O)C(=O)C(=C2)C)O)C
• InChI: InChI=1S/C26H36O7/c1-13(2)22(29)33-25-10-15(4)26(31)18(20(25)23(25,6)7)9-17(12-32-16(5)27)11-24(30)19(26)8-14(3)21(24)28/h8-9,13,15,18-20,30-31H,10-12H2,1-7H3
• InChIKey: MTXOHECJOIIIJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(acetyloxy)methyl]-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl 2-methylpropanoate
• IUPAC Traditional name: 8-[(acetyloxy)methyl]-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl 2-methylpropanoate
• Synonyms: 12-DEOXYPHORBOL-13-ISOBUTYRATE 20-ACETATE

Database IDs

• CAS Number: 25090-71-5
• PubChem SID: 162092074
• PubChem CID: 14239462

CALCULATED PROPERTIES

• Acid pKa: 12.575741
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.378237
• LogD (pH = 7.4): 2.3782341
• Log P: 2.378237
• Molar Refractivity: 122.0191 cm^3
• Polarizability: 48.107887 Å^3
• Polar Surface Area: 110.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: GZ0591200

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02159583

Purity: 99%
Very weak tumor promoter (mouse skin), but moderately strong irritant.
POSSIBLE CARCINOGEN