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

• ChemBase ID: 103460
• Molecular Formular: C30H46O7
• Molecular Mass: 518.68204
• Monoisotopic Mass: 518.32435381
• SMILES: CCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C2C=C(C)C3=O)C2C(C)(C)C12O
• Canonical SMILES: CCCCCCCCCC(=O)OC1C(C)C2(O)C(C3C1(O)C3(C)C)C=C(CC1(C2C=C(C1=O)C)O)CO
• InChI: InChI=1S/C30H46O7/c1-6-7-8-9-10-11-12-13-23(32)37-26-19(3)29(35)21(24-27(4,5)30(24,26)36)15-20(17-31)16-28(34)22(29)14-18(2)25(28)33/h14-15,19,21-22,24,26,31,34-36H,6-13,16-17H2,1-5H3
• InChIKey: LXYSVTVLQYLWKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76423-68-2
• PubChem SID: 162090597
• PubChem CID: 18778818

CALCULATED PROPERTIES

• Acid pKa: 12.506612
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.472759
• LogD (pH = 7.4): 3.4727557
• Log P: 3.4727592
• Molar Refractivity: 141.7628 cm^3
• Polarizability: 55.92318 Å^3
• Polar Surface Area: 124.29 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02151854

Liquid in ampoule POSSIBLE CARCINOGEN!