(2S,3R,4R,5S,6R)-2,3-dihydroxy-10,12-dimethoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide

• ChemBase编号: 304427
• 分子式: C29H31NO7
• 平均质量: 505.55894
• 单一同位素质量: 505.21005234
• SMILES: [C@@]12([C@]([C@@H]([C@H]([C@H]1O)C(=O)N(C)C)c1ccccc1)(Oc1c2c(cc(c1)OC)OC)c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)N(C)C)O)c(OC)cc(c3)OC
• InChI: InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
• InChIKey: DAPAQENNNINUPW-IDAMAFBJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5S,6R)-2,3-dihydroxy-10,12-dimethoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0^2,^6]dodeca-1(8),9,11-triene-4-carboxamide
• IUPAC传统名: (2S,3R,4R,5S,6R)-2,3-dihydroxy-10,12-dimethoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0^2,^6]dodeca-1(8),9,11-triene-4-carboxamide
• 别名: Rocaglamide

登记号

• CAS号: 84573-16-0

理论计算性质

• Acid pKa: 11.62675
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.3885312
• LogD (pH = 7.4): 2.3885057
• Log P: 2.3885314
• 摩尔折射率: 136.2615 cm^3
• 极化性: 53.469883 Å^3
• 极化表面积: 97.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 96.5