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

• ChemBase编号: 217984
• 分子式: C25H35NO6
• 平均质量: 445.5485
• 单一同位素质量: 445.24643785
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@@H]([C@H](CC)C)CO)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: OC[C@H]([C@H](CC)C)NC(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C25H35NO6/c1-7-14(2)18(13-27)26-21(28)9-8-16-15(3)22-20(30-6)12-19-17(23(22)31-24(16)29)10-11-25(4,5)32-19/h12,14,18,27H,7-11,13H2,1-6H3,(H,26,28)/t14-,18+/m0/s1
• InChIKey: POLIAQSFAVJGDE-KBXCAEBGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273894
• PubChem CID: 16407971

理论计算性质

• Acid pKa: 14.759949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3887346
• LogD (pH = 7.4): 3.388737
• Log P: 3.388737
• 摩尔折射率: 121.9757 cm^3
• 极化性: 47.558685 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds