(1R,3R,6R,7S,8S,9R,10S,11R,12R,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione

• ChemBase编号: 4466
• 分子式: C20H24O11
• 平均质量: 440.39796
• 单一同位素质量: 440.13186159
• SMILES: C1(=O)O[C@@H]2[C@]([C@@H]1C)([C@@]13[C@]4([C@@]5([C@H](O1)OC(=O)[C@@H]5O)[C@@H]([C@H]([C@H]4OC3=O)O)C(C)(C)C)[C@H]2O)O
• Canonical SMILES: O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4([C@H]2O)[C@H](OC3=O)[C@@H]([C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O
• InChI: InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17+,18-,19-,20-/m1/s1
• InChIKey: AMOGMTLMADGEOQ-DTDWCABLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,6R,7S,8S,9R,10S,11R,12R,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione
• IUPAC传统名: (1R,3R,6R,7S,8S,9R,10S,11R,12R,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione
• 别名: ginkgolide-C

登记号

• CAS号: 15291-76-6
• PubChem SID: 160967898; 99443281
• PubChem CID: 9867869

理论计算性质

JChem

• Acid pKa: 11.704632
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -1.5791627
• LogD (pH = 7.4): -1.5791839
• Log P: -1.5791625
• 摩尔折射率: 92.6665 cm^3
• 极化性: 39.107513 Å^3
• 极化表面积: 169.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.24
• LOG S: -1.69
• 溶解度: 8.99e+00 g/l

详细说明

DrugBank - DB06745

Drug information: nutraceutical