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编号: 103461
• 分子式: C29H44O7
• 平均质量: 504.65546
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: PHORBOL-13-DECANOATE

登记号

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

理论计算性质

• Acid pKa: 12.555817
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.9934356
• LogD (pH = 7.4): 2.9934325
• Log P: 2.9934356
• 摩尔折射率: 137.3464 cm^3
• 极化性: 54.086327 Å^3
• 极化表面积: 124.29 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 02151855

Liquid in ampoule POSSIBLE CARCINOGEN!