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 2-methylbut-2-enoate

• ChemBase编号: 105265
• 分子式: C25H34O6
• 平均质量: 430.53386
• 单一同位素质量: 430.23553881
• SMILES: C/C=C(\C)/C(=O)OC12CC(C)C3(O)C(C=C(CO)CC4(O)C3C=C(C)C4=O)C1C2(C)C
• Canonical SMILES: C/C=C(/C(=O)OC12CC(C)C3(C(C1C2(C)C)C=C(CO)CC1(C3C=C(C1=O)C)O)O)\C
• InChI: InChI=1S/C25H34O6/c1-7-13(2)21(28)31-24-10-15(4)25(30)17(19(24)22(24,5)6)9-16(12-26)11-23(29)18(25)8-14(3)20(23)27/h7-9,15,17-19,26,29-30H,10-12H2,1-6H3
• InChIKey: GFAGCYRBGVCTPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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 2-methylbut-2-enoate
• IUPAC传统名: 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 2-methylbut-2-enoate
• 别名: 12-DEOXYPHORBOL 13-ANGELATE; 5'-DEOXYLAVENDUSTIN

登记号

• CAS号: 28152-96-7
• PubChem SID: 162093828
• PubChem CID: 6293688

理论计算性质

• Acid pKa: 12.574634
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4654014
• LogD (pH = 7.4): 2.4653986
• Log P: 2.4654014
• 摩尔折射率: 118.3445 cm^3
• 极化性: 45.852844 Å^3
• 极化表面积: 104.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%; 99%

详细说明

MP Biomedicals - 02159580

Purity: 99%
POSSIBLE CARCINOGEN

MP Biomedicals - 02199012

Purity: 97% Negative control compound for lavendustin C.

参考文献

• J. Med. Chem., 36: 4094-4098 (1993).