4-{[(2S,15S)-11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-4-oxobutanoic acid

• ChemBase编号: 182245
• 分子式: C27H38O8
• 平均质量: 490.58582
• 单一同位素质量: 490.25666818
• SMILES: C12([C@@](C(C3=CC(=O)OC3)CC2)(C(CC2[C@@]3(C(CC(OC(=O)CCC(=O)O)CC3)CCC12)C)O)C)O
• Canonical SMILES: O=C(OC1CC[C@]2(C(C1)CCC1C2CC(O)[C@]2(C1(O)CCC2C1=CC(=O)OC1)C)C)CCC(=O)O
• InChI: InChI=1S/C27H38O8/c1-25-9-7-17(35-23(31)6-5-22(29)30)12-16(25)3-4-19-20(25)13-21(28)26(2)18(8-10-27(19,26)33)15-11-24(32)34-14-15/h11,16-21,28,33H,3-10,12-14H2,1-2H3,(H,29,30)/t16?,17?,18?,19?,20?,21?,25-,26-,27?/m0/s1
• InChIKey: DCFUKJVLJQIHDB-XDALRWRASA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2S,15S)-11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-4-oxobutanoic acid
• IUPAC传统名: 4-{[(2S,15S)-11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-4-oxobutanoic acid

登记号

• PubChem SID: 164238155
• PubChem CID: 24048580

理论计算性质

• Acid pKa: 4.1103573
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.6894672
• LogD (pH = 7.4): -1.4318106
• Log P: 2.1025317
• 摩尔折射率: 125.2009 cm^3
• 极化性: 49.95192 Å^3
• 极化表面积: 130.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Rare Derivatives of Natural Compounds