(9S,10S,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),3,5,13,18-hexaen-11-ol

• ChemBase编号: 304327
• 分子式: C23H28O7
• 平均质量: 416.46422
• 单一同位素质量: 416.18350324
• SMILES: c1(c(c2c(cc1OC)C[C@@H]([C@@H]([C@H](c1c2c(c2c(c1)OCO2)OC)O)C)C)OC)OC
• Canonical SMILES: COc1cc2C[C@H](C)[C@H](C)[C@H](c3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1)O
• InChI: InChI=1S/C23H28O7/c1-11-7-13-8-15(25-3)20(26-4)22(27-5)17(13)18-14(19(24)12(11)2)9-16-21(23(18)28-6)30-10-29-16/h8-9,11-12,19,24H,7,10H2,1-6H3/t11-,12-,19+/m0/s1
• InChIKey: YVMJUSKDPJGDHW-SYTFOFBDSA-N

名称和登记号

名称

• IUPAC标准名: (9S,10S,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^2,^7.0^1^4,^1^8]nonadeca-1(12),2(7),3,5,13,18-hexaen-11-ol
• IUPAC传统名: (9S,10S,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^2,^7.0^1^4,^1^8]nonadeca-1(12),2(7),3,5,13,18-hexaen-11-ol
• 别名: Isogomisin O

登记号

• CAS号: 83916-76-1

理论计算性质

• Acid pKa: 14.234218
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.4864547
• LogD (pH = 7.4): 3.4864545
• Log P: 3.4864547
• 摩尔折射率: 110.8318 cm^3
• 极化性: 44.676315 Å^3
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder