(1S,5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-(propan-2-yl)pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylic acid

• ChemBase编号: 189368
• 分子式: C26H36O4
• 平均质量: 412.56164
• 单一同位素质量: 412.26135963
• SMILES: [C@]123C([C@@]4(C([C@](C(=O)O)(CCC4)C)CC3)C)CC(C(=C2)C(C)C)[C@@H]2[C@H]1C(=O)CCC2=O
• Canonical SMILES: O=C1CCC(=O)[C@H]2[C@@H]1[C@@]13CCC4[C@](C3CC2C(=C1)C(C)C)(C)CCC[C@@]4(C)C(=O)O
• InChI: InChI=1S/C26H36O4/c1-14(2)16-13-26-11-8-19-24(3,9-5-10-25(19,4)23(29)30)20(26)12-15(16)21-17(27)6-7-18(28)22(21)26/h13-15,19-22H,5-12H2,1-4H3,(H,29,30)/t15?,19?,20?,21-,22+,24-,25+,26-/m0/s1
• InChIKey: JPGGQHZUOUAFHK-VNYZXRSNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-(propan-2-yl)pentacyclo[10.6.2.0^1,^1^0.0^4,^9.0^1^3,^1^8]icos-19-ene-5-carboxylic acid
• IUPAC传统名: (1S,5R,9R,13R,18R)-20-isopropyl-5,9-dimethyl-14,17-dioxopentacyclo[10.6.2.0^1,^1^0.0^4,^9.0^1^3,^1^8]icos-19-ene-5-carboxylic acid

登记号

• PubChem SID: 164245278
• PubChem CID: 16397310

理论计算性质

• Acid pKa: 4.2468386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.359972
• LogD (pH = 7.4): 1.6333865
• Log P: 4.6344333
• 摩尔折射率: 115.4173 cm^3
• 极化性: 45.388805 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds