(1R,2R,5S,8R,10R,13R,14R,16E)-16-[(2-methoxyphenyl)methylidene]-1,2,14,18,18-pentamethyl-17-oxo-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylic acid

• ChemBase编号: 209823
• 分子式: C38H52O4
• 平均质量: 572.81708
• 单一同位素质量: 572.38656014
• SMILES: [C@]12([C@@H]3[C@]([C@]4([C@@H](C5[C@@](C(=O)O)(CC4)CC[C@H]5C(=C)C)CC3)C)(CCC1C(C(=O)/C(=C/c1c(OC)cccc1)/C2)(C)C)C)C
• Canonical SMILES: COc1ccccc1/C=C/1\C[C@@]2(C)C(C(C1=O)(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2[C@@H](CC1)C(=C)C)C(=O)O)C
• InChI: InChI=1S/C38H52O4/c1-23(2)26-15-18-38(33(40)41)20-19-36(6)27(31(26)38)13-14-30-35(5)22-25(21-24-11-9-10-12-28(24)42-8)32(39)34(3,4)29(35)16-17-37(30,36)7/h9-12,21,26-27,29-31H,1,13-20,22H2,2-8H3,(H,40,41)/b25-21+/t26-,27+,29?,30+,31?,35-,36+,37+,38-/m0/s1
• InChIKey: QWQHLLFAUQXEKW-XTXAMXSFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5S,8R,10R,13R,14R,16E)-16-[(2-methoxyphenyl)methylidene]-1,2,14,18,18-pentamethyl-17-oxo-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carboxylic acid
• IUPAC传统名: (1R,2R,5S,8R,10R,13R,14R,16E)-16-[(2-methoxyphenyl)methylidene]-1,2,14,18,18-pentamethyl-17-oxo-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carboxylic acid

登记号

• PubChem SID: 164265733
• PubChem CID: 16402976

理论计算性质

• Acid pKa: 4.7756605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 8.301328
• LogD (pH = 7.4): 6.525599
• Log P: 9.100042
• 摩尔折射率: 168.4128 cm^3
• 极化性: 66.48009 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds