(5R,9R)-5,9-dimethyl-14,17-dioxo-20-(propan-2-yl)pentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-diene-5-carboxylic acid

• ChemBase编号: 188660
• 分子式: C26H34O4
• 平均质量: 410.54576
• 单一同位素质量: 410.24570957
• SMILES: C123C([C@@]4(C([C@](C(=O)O)(CCC4)C)CC3)C)CC(C(=C2)C(C)C)C2C1C(=O)C=CC2=O
• Canonical SMILES: O=C1C=CC(=O)C2C1C13CCC4[C@](C3CC2C(=C1)C(C)C)(C)CCC[C@@]4(C)C(=O)O
• InChI: InChI=1S/C26H34O4/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/h6-7,13-15,19-22H,5,8-12H2,1-4H3,(H,29,30)/t15?,19?,20?,21?,22?,24-,25+,26?/m0/s1
• InChIKey: JEPJECUEGPLKEW-HNSLJKDNSA-N

名称和登记号

名称

• IUPAC标准名: (5R,9R)-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]icosa-15,19-diene-5-carboxylic acid
• IUPAC传统名: (5R,9R)-20-isopropyl-5,9-dimethyl-14,17-dioxopentacyclo[10.6.2.0^1,^1^0.0^4,^9.0^1^3,^1^8]icosa-15,19-diene-5-carboxylic acid

登记号

• PubChem SID: 164244570
• PubChem CID: 16397159

理论计算性质

• Acid pKa: 4.2595005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.729458
• LogD (pH = 7.4): 1.9998988
• Log P: 4.992002
• 摩尔折射率: 116.4873 cm^3
• 极化性: 45.146004 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