1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl decanoate

• ChemBase ID: 103461
• Molecular Formular: C29H44O7
• Molecular Mass: 504.65546
• Monoisotopic Mass: 504.30870375
• SMILES: CCCCCCCCCC(=O)OC12C(O)CC3(O)C(C=C(CO)CC4(O)C3C=C(C)C4=O)C1C2(C)C
• Canonical SMILES: CCCCCCCCCC(=O)OC12C(O)CC3(C(C1C2(C)C)C=C(CO)CC1(C3C=C(C1=O)C)O)O
• InChI: InChI=1S/C29H44O7/c1-5-6-7-8-9-10-11-12-23(32)36-29-22(31)16-27(34)20(24(29)26(29,3)4)14-19(17-30)15-28(35)21(27)13-18(2)25(28)33/h13-14,20-22,24,30-31,34-35H,5-12,15-17H2,1-4H3
• InChIKey: FEBWDDCKONYTGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76423-69-3
• PubChem SID: 162091327
• PubChem CID: 44134891

CALCULATED PROPERTIES

• Acid pKa: 12.555817
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.9934356
• LogD (pH = 7.4): 2.9934325
• Log P: 2.9934356
• Molar Refractivity: 137.3464 cm^3
• Polarizability: 54.086327 Å^3
• Polar Surface Area: 124.29 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02151855

Liquid in ampoule POSSIBLE CARCINOGEN!