N-[(2S)-1-[(1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanamide

• ChemBase编号: 306392
• 分子式: C36H42N2O8
• 平均质量: 630.72728
• 单一同位素质量: 630.29411631
• SMILES: c1c(cc2c(c1OC)[C@]1([C@@H]([C@](O2)(c2ccc(cc2)OC)[C@@H]([C@H]1C(=O)N1[C@@H](CCC1)NC(=O)C(CC)C)c1ccccc1)O)O)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)O[C@@]1([C@H]([C@@]2(O)[C@@H]([C@H]1c1ccccc1)C(=O)N1CCC[C@H]1NC(=O)C(CC)C)O)c1ccc(cc1)OC
• InChI: InChI=1S/C36H42N2O8/c1-6-21(2)32(39)37-28-13-10-18-38(28)33(40)31-29(22-11-8-7-9-12-22)36(23-14-16-24(43-3)17-15-23)34(41)35(31,42)30-26(45-5)19-25(44-4)20-27(30)46-36/h7-9,11-12,14-17,19-21,28-29,31,34,41-42H,6,10,13,18H2,1-5H3,(H,37,39)/t21?,28-,29+,31-,34-,35-,36-/m0/s1
• InChIKey: KPCVKSYNYMIDEN-KBCGVGIFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-[(1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanamide
• IUPAC传统名: N-[(2S)-1-[(1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanamide
• 别名: Aglain C

登记号

• CAS号: 177468-85-8

理论计算性质

• Acid pKa: 11.941064
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 3.601459
• LogD (pH = 7.4): 3.601447
• Log P: 3.6014593
• 摩尔折射率: 169.8465 cm^3
• 极化性: 66.85018 Å^3
• 极化表面积: 126.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder