(1R,2R,5S,8R,9R,10R,13R,14R,17R,18S,19R)-17-(acetyloxy)-8-(1-carboxyethyl)-1,2,14,18-tetramethylpentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5,18-dicarboxylic acid

• ChemBase编号: 306284
• 分子式: C32H48O8
• 平均质量: 560.71872
• 单一同位素质量: 560.3349185
• SMILES: C1[C@H]([C@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@@H]1[C@](CC2)(C(=O)O)CC[C@H]1C(C)C(=O)O)C)C)C)(C(=O)O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2([C@H]([C@]1(C)C(=O)O)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(C(=O)O)C)C(=O)O)C)C
• InChI: InChI=1S/C32H48O8/c1-17(25(34)35)19-9-14-32(27(38)39)16-15-29(4)20(24(19)32)7-8-21-28(3)12-11-23(40-18(2)33)31(6,26(36)37)22(28)10-13-30(21,29)5/h17,19-24H,7-16H2,1-6H3,(H,34,35)(H,36,37)(H,38,39)/t17?,19-,20+,21+,22+,23+,24+,28+,29+,30+,31-,32-/m0/s1
• InChIKey: YYCSIXIEOPSIAI-FAIUKLDDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5S,8R,9R,10R,13R,14R,17R,18S,19R)-17-(acetyloxy)-8-(1-carboxyethyl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5,18-dicarboxylic acid
• IUPAC传统名: (1R,2R,5S,8R,9R,10R,13R,14R,17R,18S,19R)-17-(acetyloxy)-8-(1-carboxyethyl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5,18-dicarboxylic acid
• 别名: BBP03089

理论计算性质

• Acid pKa: 4.000388
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.4263864
• LogD (pH = 7.4): -2.864835
• Log P: 5.555928
• 摩尔折射率: 145.408 cm^3
• 极化性: 58.39769 Å^3
• 极化表面积: 138.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder