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

• ChemBase编号: 103468
• 分子式: C36H56O8
• 平均质量: 616.82504
• 单一同位素质量: 616.39751875
• SMILES: CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C2C=C(C)C3=O)C2C(C)(C)C12OC(=O)C
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C3C1(OC(=O)C)C3(C)C)C=C(CC1(C2C=C(C1=O)C)O)CO
• InChI: InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3
• InChIKey: PHEDXBVPIONUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl tetradecanoate
• IUPAC传统名: tetradecanoylphorbol acetate
• 别名: Phorbol Acetate Myristate; Phorbol Monoacetate Monomyristate; PMA; 12-O-Tetradecanoylphorbol 13-acetate; 4β,9α,12β,13α,20-Pentahydroxytiglia-1,6-dien-3-one 12-tetradecanoate 13-acetate; PHORBOL-12-MYRISTATE-13-ACETATE; 4α-PHORBOL-12-MYRISTATE 13-ACETATE; Phorbol Myristate Acetate; Phorbol Acetate, Myristate; PHORBOL 12-MYRISTATE-13-ACETATE

登记号

• CAS号: 16561-29-8; 63597-44-4
• PubChem SID: 162091311
• PubChem CID: 4792

理论计算性质

• Acid pKa: 12.570371
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 5.692159
• LogD (pH = 7.4): 5.6921563
• Log P: 5.692159
• 摩尔折射率: 169.3183 cm^3
• 极化性: 67.11437 Å^3
• 极化表面积: 130.36 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C; -20°C, Protect from light
• RTECS编号: QH4377000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 危险公开号: R:22
• 安全公开号: S:36/37/39

产品相关信息

• 纯度: ~99%; 99%

详细说明

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