(1R,11S,13S,14S,15S)-14,15-dimethoxy-20-methyl-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2(10),3,8-triene-16,19-dione

• ChemBase编号: 305583
• 分子式: C20H21NO7
• 平均质量: 387.38324
• 单一同位素质量: 387.13180202
• SMILES: c12cc3c(cc1OCO2)[C@@H]1C[C@]24[C@]3(CC(=O)[C@@H]([C@]2(O1)OC)OC)CC(=O)N4C
• Canonical SMILES: CO[C@H]1C(=O)C[C@@]23[C@@]4([C@]1(OC)O[C@@H](C4)c1c3cc3c(c1)OCO3)N(C)C(=O)C2
• InChI: InChI=1S/C20H21NO7/c1-21-16(23)8-18-6-12(22)17(24-2)20(25-3)19(18,21)7-15(28-20)10-4-13-14(5-11(10)18)27-9-26-13/h4-5,15,17H,6-9H2,1-3H3/t15-,17-,18+,19-,20+/m0/s1
• InChIKey: JCBUXRPOTHJGDK-MVBLQPKNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,11S,13S,14S,15S)-14,15-dimethoxy-20-methyl-5,7,21-trioxa-20-azahexacyclo[11.4.3.1^1^1,^1^4.0^1,^1^3.0^2,^1^0.0^4,^8]henicosa-2(10),3,8-triene-16,19-dione
• IUPAC传统名: (1R,11S,13S,14S,15S)-14,15-dimethoxy-20-methyl-5,7,21-trioxa-20-azahexacyclo[11.4.3.1^1^1,^1^4.0^1,^1^3.0^2,^1^0.0^4,^8]henicosa-2(10),3,8-triene-16,19-dione
• 别名: BBP02131

理论计算性质

• Acid pKa: 15.82177
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.61353886
• LogD (pH = 7.4): 0.6135391
• Log P: 0.6135391
• 摩尔折射率: 93.5466 cm^3
• 极化性: 37.31203 Å^3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder