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 tetradecanoate

• ChemBase编号: 103467
• 分子式: C34H54O7
• 平均质量: 574.78836
• 单一同位素质量: 574.38695407
• SMILES: CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C2C=C(C)C3=O)C2C(C)(C)C12O
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C3C1(O)C3(C)C)C=C(CC1(C2C=C(C1=O)C)O)CO
• InChI: InChI=1S/C34H54O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)41-30-23(3)33(39)25(28-31(4,5)34(28,30)40)19-24(21-35)20-32(38)26(33)18-22(2)29(32)37/h18-19,23,25-26,28,30,35,38-40H,6-17,20-21H2,1-5H3
• InChIKey: XLCISDOVNFLSGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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 tetradecanoate
• IUPAC传统名: 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 tetradecanoate
• 别名: PHORBOL-12-MONOMYRISTATE

登记号

• CAS号: 20839-06-9
• PubChem SID: 162090861
• PubChem CID: 13858094

理论计算性质

• LogD (pH = 7.4): 5.2510304
• Log P: 5.251034
• 摩尔折射率: 160.1668 cm^3
• 极化性: 63.275776 Å^3
• 极化表面积: 124.29 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false
• Acid pKa: 12.506612
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 5.251034

分子性质

安全信息

• 保存条件: 0°C
• RTECS编号: XB8580000

详细说明

MP Biomedicals - 02151862

Not inflammatory POSSIBLE CARCINOGEN!