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-methylbut-2-enoate

• ChemBase ID: 105266
• Molecular Formular: C27H36O7
• Molecular Mass: 472.57054
• Monoisotopic Mass: 472.24610349
• SMILES: C/C=C(\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: C/C=C(/C(=O)OC12CC(C)C3(C(C1C2(C)C)C=C(COC(=O)C)CC1(C3C=C(C1=O)C)O)O)\C
• InChI: InChI=1S/C27H36O7/c1-8-14(2)23(30)34-26-11-16(4)27(32)19(21(26)24(26,6)7)10-18(13-33-17(5)28)12-25(31)20(27)9-15(3)22(25)29/h8-10,16,19-21,31-32H,11-13H2,1-7H3
• InChIKey: ZZTJICHINNSOQL-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-methylbut-2-enoate
• 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-methylbut-2-enoate
• Synonyms: 12-DEOXYPHORBOL 13-ANGELATE 20-ACETATE

Database IDs

• CAS Number: 25090-72-6
• PubChem SID: 162092004
• PubChem CID: 14239464

CALCULATED PROPERTIES

• Acid pKa: 12.575741
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9065268
• LogD (pH = 7.4): 2.906524
• Log P: 2.9065268
• Molar Refractivity: 127.496 cm^3
• Polarizability: 49.69674 Å^3
• Polar Surface Area: 110.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02159581

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