3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.01,13.04,8]tetradecan-13-yl]propanoic acid

• ChemBase编号: 305530
• 分子式: C30H50O4
• 平均质量: 474.7156
• 单一同位素质量: 474.37091008
• SMILES: [C@]12([C@@H](CC[C@@H]3[C@]1(CC[C@]1([C@]3(CC[C@@H]1[C@H](C)CC[C@H](C(C)(C)O)O)C)C)C2)C(=C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@]12C[C@@]32CC[C@]2([C@@]([C@@H]3CC[C@H]1C(=C)C)(C)CC[C@@H]2[C@@H](CC[C@H](C(O)(C)C)O)C)C
• InChI: InChI=1S/C30H50O4/c1-19(2)21-9-10-23-28(7)14-12-22(20(3)8-11-24(31)26(4,5)34)27(28,6)16-17-30(23)18-29(21,30)15-13-25(32)33/h20-24,31,34H,1,8-18H2,2-7H3,(H,32,33)/t20-,21+,22-,23+,24-,27-,28+,29-,30+/m1/s1
• InChIKey: NVXBCVIBEGXZAC-YVZPMJCCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0^1,^1^3.0^4,^8]tetradecan-13-yl]propanoic acid
• IUPAC传统名: 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0^1,^1^3.0^4,^8]tetradecan-13-yl]propanoic acid
• 别名: BBP02058

理论计算性质

• Acid pKa: 4.872718
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.8596745
• LogD (pH = 7.4): 3.0910187
• Log P: 5.5783944
• 摩尔折射率: 136.2363 cm^3
• 极化性: 54.57412 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder