3-{2-[(1R,4aS,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one

• ChemBase编号: 125857
• 分子式: C20H30O5
• 平均质量: 350.4492
• 单一同位素质量: 350.20932406
• SMILES: OC1COC(=O)/C/1=C\C[C@@H]1C(=C)CC[C@@H]2C(C)(CO)[C@H](O)CC[C@@]12C
• Canonical SMILES: OCC1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C\1/C(O)COC1=O)C
• InChI: InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/t14-,15?,16+,17-,19+,20?/m1/s1
• InChIKey: BOJKULTULYSRAS-FKRNGKFSSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1R,4aS,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one
• IUPAC传统名: 3-{2-[(1R,4aS,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one
• 别名: Andrographolide

登记号

• CAS号: 5508-58-7
• PubChem SID: 162220202
• PubChem CID: 5318517; 71308151
• CHEBI ID: 65408
• Chemspider ID: 16735664
• 美国药典/FDA物质标识码: 410105JHGR
• 维基百科标题: Andrographolide

理论计算性质

• Acid pKa: 13.477876
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6623217
• LogD (pH = 7.4): 1.6623213
• Log P: 1.6623217
• 摩尔折射率: 94.9305 cm^3
• 极化性: 37.537582 Å^3
• 极化表面积: 86.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Sparingly soluble in water
• 外观: Rhombic prisms or plates from ethanol or methanol
• 熔点: 230-231 °C
• 密度: 1.2317 g/cm^3