14-(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-13-yl acetate

• ChemBase编号: 103462
• 分子式: C24H32O8
• 平均质量: 448.50608
• 单一同位素质量: 448.20971798
• SMILES: CC1C(OC(=O)C)C2(OC(=O)C)C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C
• Canonical SMILES: OCC1=CC2C3C(C3(C)C)(OC(=O)C)C(C(C2(C2C(C1)(O)C(=O)C(=C2)C)O)C)OC(=O)C
• InChI: InChI=1S/C24H32O8/c1-11-7-17-22(29,19(11)28)9-15(10-25)8-16-18-21(5,6)24(18,32-14(4)27)20(31-13(3)26)12(2)23(16,17)30/h7-8,12,16-18,20,25,29-30H,9-10H2,1-6H3
• InChIKey: OMHXSAMFEJVCPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(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-13-yl acetate
• IUPAC传统名: 14-(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-13-yl acetate
• 别名: PHORBOL-12,13-DIACETATE; 4α-PHORBOL-12,13-DIACETATE

登记号

• CAS号: 56144-62-8; 24928-15-2
• PubChem SID: 162090605
• PubChem CID: 4195534

理论计算性质

• Acid pKa: 12.570371
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.10136804
• LogD (pH = 7.4): 0.10136515
• Log P: 0.10136808
• 摩尔折射率: 114.0804 cm^3
• 极化性: 45.10134 Å^3
• 极化表面积: 130.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 0°C
• RTECS编号: GZ0651000

产品相关信息

• 纯度: 99%

详细说明

MP Biomedicals - 02151856

Off-white powder
Weak tumor promoter, weakly inflammatory.
POSSIBLE CARCINOGEN!

MP Biomedicals - 02159647

Purity: 99%
Useful as a negative control for phorbol-12,13-diacetate. POSSIBLE CARCINOGEN!