2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]acetamide

• ChemBase编号: 219245
• 分子式: C24H31NO6S
• 平均质量: 461.57104
• 单一同位素质量: 461.18720872
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)N[C@@H](CCSC)CO)OC(CC1)(C)C
• Canonical SMILES: CSCC[C@H](NC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)CO
• InChI: InChI=1S/C24H31NO6S/c1-24(2)9-7-17-18(31-24)11-19(29-13-20(27)25-14(12-26)8-10-32-3)21-15-5-4-6-16(15)23(28)30-22(17)21/h11,14,26H,4-10,12-13H2,1-3H3,(H,25,27)/t14-/m0/s1
• InChIKey: IZHLEOGUQQYZBH-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]acetamide
• IUPAC传统名: 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]acetamide

登记号

• PubChem SID: 164275155
• PubChem CID: 16409160

理论计算性质

• 极化性: 48.065693 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.378373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.598032
• LogD (pH = 7.4): 2.5980315
• Log P: 2.598032
• 摩尔折射率: 123.4838 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds