(3R,4aR,4bS,6aS,7R,8R,10aS,10bR,12aS)-7-(2-carboxyethyl)-8-ethenyl-3,4b,6a,8,10b,12a-hexamethyl-octadecahydrochrysene-3-carboxylic acid

• ChemBase编号: 304407
• 分子式: C30H48O4
• 平均质量: 472.69972
• 单一同位素质量: 472.35526002
• SMILES: C(C[C@@H]1[C@@](C=C)(CC[C@H]2[C@]1(CC[C@@]1([C@@]2(CC[C@@]2([C@H]1C[C@@](CC2)(C(=O)O)C)C)C)C)C)C)C(=O)O
• Canonical SMILES: C=C[C@@]1(C)CC[C@H]2[C@@]([C@@H]1CCC(=O)O)(C)CC[C@@]1([C@]2(C)CC[C@@]2([C@H]1C[C@](CC2)(C)C(=O)O)C)C
• InChI: InChI=1S/C30H48O4/c1-8-25(2)12-11-21-28(5,20(25)9-10-23(31)32)16-18-30(7)22-19-27(4,24(33)34)14-13-26(22,3)15-17-29(21,30)6/h8,20-22H,1,9-19H2,2-7H3,(H,31,32)(H,33,34)/t20-,21+,22-,25+,26-,27-,28+,29-,30+/m1/s1
• InChIKey: MUNGJLKNIMBOHS-RABBNLQSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4aR,4bS,6aS,7R,8R,10aS,10bR,12aS)-7-(2-carboxyethyl)-8-ethenyl-3,4b,6a,8,10b,12a-hexamethyl-octadecahydrochrysene-3-carboxylic acid
• IUPAC传统名: (3R,4aR,4bS,6aS,7R,8R,10aS,10bR,12aS)-7-(2-carboxyethyl)-8-ethenyl-3,4b,6a,8,10b,12a-hexamethyl-dodecahydrochrysene-3-carboxylic acid
• 别名: BBP00583

理论计算性质

• Acid pKa: 4.5310774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.7308793
• LogD (pH = 7.4): 2.1892946
• Log P: 7.2282696
• 摩尔折射率: 134.8231 cm^3
• 极化性: 53.8447 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder