N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

• ChemBase编号: 220235
• 分子式: C24H33NO6
• 平均质量: 431.52192
• 单一同位素质量: 431.23078778
• SMILES: c1(c2c(oc(=O)c1CC(=O)N[C@@H]([C@H](CC)C)CO)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: OC[C@H]([C@H](CC)C)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C24H33NO6/c1-7-13(2)17(12-26)25-20(27)10-16-14(3)21-19(29-6)11-18-15(22(21)30-23(16)28)8-9-24(4,5)31-18/h11,13,17,26H,7-10,12H2,1-6H3,(H,25,27)/t13-,17+/m0/s1
• InChIKey: YCYZQKZQXRLYQT-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide
• IUPAC传统名: N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

登记号

• PubChem SID: 164276145
• PubChem CID: 17572060

理论计算性质

• Acid pKa: 14.445235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.944168
• LogD (pH = 7.4): 2.9441683
• Log P: 2.9441683
• 摩尔折射率: 117.3747 cm^3
• 极化性: 45.72189 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds