{1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-[(2-phenylacetyl)oxy]tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-8-yl}methyl acetate

• ChemBase编号: 105136
• 分子式: C30H36O7
• 平均质量: 508.60264
• 单一同位素质量: 508.24610349
• SMILES: CC1CC2(OC(=O)Cc3ccccc3)C(C3C=C(COC(=O)C)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C
• Canonical SMILES: O=C(OC12CC(C)C3(C(C1C2(C)C)C=C(COC(=O)C)CC1(C3C=C(C1=O)C)O)O)Cc1ccccc1
• InChI: InChI=1S/C30H36O7/c1-17-11-23-28(34,26(17)33)15-21(16-36-19(3)31)12-22-25-27(4,5)29(25,14-18(2)30(22,23)35)37-24(32)13-20-9-7-6-8-10-20/h6-12,18,22-23,25,34-35H,13-16H2,1-5H3
• InChIKey: MEDVHSNRBPAIPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-[(2-phenylacetyl)oxy]tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-8-yl}methyl acetate
• IUPAC传统名: {1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-[(2-phenylacetyl)oxy]tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-8-yl}methyl acetate
• 别名: 12-DEOXYPHORBOL 13-PHENYLACETATE 20-ACETATE

登记号

• CAS号: 54662-30-5
• PubChem SID: 162092062
• PubChem CID: 18786170

理论计算性质

• Acid pKa: 12.575741
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9690547
• LogD (pH = 7.4): 2.9690518
• Log P: 2.9690547
• 摩尔折射率: 137.5396 cm^3
• 极化性: 53.990505 Å^3
• 极化表面积: 110.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 99%

详细说明

MP Biomedicals - 02158902

(dPPA)
Purity: 99%
Specifically activates PKC β. More potent for the β isozyme than for the α, g, δ, or ε.

参考文献

• Evans, F.J., et al., Biochem. Soc. Trans., 19: 397 (1991).