1-hydroxy-13-methyl-14-(prop-1-en-2-yl)-4,7,10-trioxapentacyclo[6.4.1.1^{9,12}.0^{3,5}.0^{5,13}]tetradecane-6,11-dione; 1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.1^{9,12}.0^{3,5}.0^{5,13}]tetradecane-6,11-dione

• ChemBase编号: 103480
• 分子式: C30H34O13
• 平均质量: 602.58316
• 单一同位素质量: 602.19994115
• SMILES: CC(=C)C1C2OC(=O)C1C1(O)CC3OC43C(=O)OC2C14C.CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC43C(=O)OC2C14C
• Canonical SMILES: CC(=C)C1C2OC(=O)C1C1(C3(C2OC(=O)C23C(C1)O2)C)O.O=C1OC2C(C1C1(O)CC3C4(C1(C2OC4=O)C)O3)C(O)(C)C
• InChI: InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3
• InChIKey: VJKUPQSHOVKBCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxy-13-methyl-14-(prop-1-en-2-yl)-4,7,10-trioxapentacyclo[6.4.1.1^{9,12}.0^{3,5}.0^{5,13}]tetradecane-6,11-dione; 1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.1^{9,12}.0^{3,5}.0^{5,13}]tetradecane-6,11-dione
• IUPAC传统名: 1-hydroxy-13-methyl-14-(prop-1-en-2-yl)-4,7,10-trioxapentacyclo[6.4.1.1^{9,12}.0^{3,5}.0^{5,13}]tetradecane-6,11-dione; 1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.1^{9,12}.0^{3,5}.0^{5,13}]tetradecane-6,11-dione
• 别名: Cocculin; PICROTOXIN

登记号

• CAS号: 124-87-8
• EC号: 204-716-6
• PubChem SID: 162090687
• PubChem CID: 518601

理论计算性质

• Acid pKa: 13.596322
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0787522
• LogD (pH = 7.4): -1.0787524
• Log P: -1.0787522
• 摩尔折射率: 68.2899 cm^3
• 极化性: 28.414474 Å^3
• 极化表面积: 105.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: >98%

详细说明

MP Biomedicals - 02151889

Purity: >98%
A GABA-receptor antagonist.

参考文献

• Soubrie, P., et al., Pharmacol. Biochem., 10: 463 (1979).