4-{11,22-dihydroxy-7,7,19,19-tetramethyl-13-oxo-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16(21)-hexaen-15-yl}-2-methylbutan-2-yl formate

• ChemBase编号: 305142
• 分子式: C29H34O8
• 平均质量: 510.57546
• 单一同位素质量: 510.22536805
• SMILES: c12c(c(=O)c3c(o1)c1c(cc3O)OC(CC1)(C)C)c(c1c(c2O)OC(CC1)(C)C)CCC(C)(C)OC=O
• Canonical SMILES: O=COC(CCc1c2CCC(Oc2c(c2c1c(=O)c1c(o2)c2CCC(Oc2cc1O)(C)C)O)(C)C)(C)C
• InChI: InChI=1S/C29H34O8/c1-27(2,34-14-30)10-7-15-16-8-11-29(5,6)37-25(16)23(33)26-20(15)22(32)21-18(31)13-19-17(24(21)35-26)9-12-28(3,4)36-19/h13-14,31,33H,7-12H2,1-6H3
• InChIKey: HHORWYLVYOGNRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{11,22-dihydroxy-7,7,19,19-tetramethyl-13-oxo-2,8,20-trioxapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^6,^2^1]docosa-1(22),3,9,11,14,16(21)-hexaen-15-yl}-2-methylbutan-2-yl formate
• IUPAC传统名: 4-{11,22-dihydroxy-7,7,19,19-tetramethyl-13-oxo-2,8,20-trioxapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^6,^2^1]docosa-1(22),3,9,11,14,16(21)-hexaen-15-yl}-2-methylbutan-2-yl formate
• 别名: NPD-N

登记号

• CAS号: N

理论计算性质

• Acid pKa: 8.326529
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 6.1052012
• LogD (pH = 7.4): 6.056404
• Log P: 6.105843
• 摩尔折射率: 137.5296 cm^3
• 极化性: 53.202824 Å^3
• 极化表面积: 111.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder