(1R,2S,3S,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-2,4,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl benzoate

• ChemBase编号: 306287
• 分子式: C31H43NO8
• 平均质量: 557.67502
• 单一同位素质量: 557.29886734
• SMILES: C1C[C@@]2([C@@H]3[C@]4([C@H]1O)[C@H](N(C2)CC)C([C@@H]3OC)[C@@]1([C@@H]2[C@]4(C[C@@H]([C@@H]2O)[C@H](C1)OC)O)OC(=O)c1ccccc1)COC
• Canonical SMILES: COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)C([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@@]4(O)C[C@@H]([C@@H]2O)[C@H](C1)OC)OC(=O)c1ccccc1)O
• InChI: InChI=1S/C31H43NO8/c1-5-32-15-28(16-37-2)12-11-20(33)31-25(28)23(39-4)21(26(31)32)29(40-27(35)17-9-7-6-8-10-17)14-19(38-3)18-13-30(31,36)24(29)22(18)34/h6-10,18-26,33-34,36H,5,11-16H2,1-4H3/t18-,19+,20+,21?,22+,23+,24-,25-,26-,28+,29+,30+,31-/m1/s1
• InChIKey: XEZIAMZSYPGGSD-ZZNRCKNFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,3S,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-2,4,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-8-yl benzoate
• IUPAC传统名: (1R,2S,3S,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-2,4,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-8-yl benzoate
• 别名: BBP03092

理论计算性质

• Acid pKa: 13.684584
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.1488223
• LogD (pH = 7.4): -2.0308363
• Log P: 0.27929467
• 摩尔折射率: 145.2584 cm^3
• 极化性: 58.252724 Å^3
• 极化表面积: 117.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder