1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(2-methylbut-2-enoyl)oxy]-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl decanoate

• ChemBase ID: 103470
• Molecular Formular: C35H52O8
• Molecular Mass: 600.78258
• Monoisotopic Mass: 600.36621862
• SMILES: CCCCCCCCCC(=O)OC12C(OC(=O)/C(=C/C)/C)C(C)C3(O)C(C=C(CO)CC4(O)C3C=C(C)C4=O)C1C2(C)C
• Canonical SMILES: CCCCCCCCCC(=O)OC12C(OC(=O)/C(=C/C)/C)C(C)C3(C(C1C2(C)C)C=C(CO)CC1(C3C=C(C1=O)C)O)O
• InChI: InChI=1S/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3
• InChIKey: QWYNFKKVBDGBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(2-methylbut-2-enoyl)oxy]-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl decanoate
• IUPAC Traditional name: 1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(2-methylbut-2-enoyl)oxy]-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl decanoate
• Synonyms: PHORBOL-12-TIGLIATE-13-DECANOATE

Database IDs

• CAS Number: 59086-92-9
• PubChem SID: 162091312
• PubChem CID: 5476736

CALCULATED PROPERTIES

• Acid pKa: 12.57037
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 5.6856966
• LogD (pH = 7.4): 5.6856933
• Log P: 5.6856966
• Molar Refractivity: 165.5926 cm^3
• Polarizability: 65.03229 Å^3
• Polar Surface Area: 130.36 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02151867

POSSIBLE CARCINOGEN!