(1R,6R,8S,9S,10S,11R,12R,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione

• ChemBase编号: 156867
• 分子式: C20H24O11
• 平均质量: 440.39796
• 单一同位素质量: 440.13186159
• SMILES: C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]13C(=O)O[C@H]4[C@]1([C@H]2O)C1([C@@H]([C@@H]4O)C(C)(C)C)[C@H](C(=O)OC1O3)O)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](C24C(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-CFTQXCTRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6R,8S,9S,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,^1^1.0^3,^7.0^7,^1^1.0^1^3,^1^7]nonadecane-5,15,18-trione
• IUPAC传统名: (1R,6R,8S,9S,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,^1^1.0^3,^7.0^7,^1^1.0^1^3,^1^7]nonadecane-5,15,18-trione
• 别名: 白果苦内酯 C; 银杏内酯 C; 1,7-Dihydroxy-ginkgolide A; Ginkgolide C

登记号

• CAS号: 15291-76-6
• MDL号: MFCD02094178
• PubChem SID: 24851032; 162251004
• PubChem CID: 16211418

理论计算性质

• 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

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥96.0% (HPLC)
• 级别: analytical standard
• Empirical Formula (Hill Notation): C20H24O11

详细说明

Sigma Aldrich - 18309

Protocols & Applications
Ginkgo (Ginkgo biloba) Plant Profile: bioactives, mechanism of action, references