(1S,4R,5R,6S,7S,8R,9R,13R,14R,16S,18R)-5,7,8,14-tetrakis(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl benzoate

• ChemBase编号: 186359
• 分子式: C40H53NO14
• 平均质量: 771.84712
• 单一同位素质量: 771.34660538
• SMILES: [C@@]123C4[C@@]([C@@H](C[C@@H]3OC)OC(=O)C)(CN(C1[C@H]([C@@]1(C3[C@H]([C@@]([C@H]([C@@H]1OC(=O)C)OC)(CC23)OC(=O)C)OC(=O)c1ccccc1)OC(=O)C)[C@@H]4OC)CC)COC
• Canonical SMILES: COC[C@@]12CN(CC)C3[C@]4(C2[C@@H](OC)[C@H]3[C@@]2(C3C4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2OC(=O)C)OC)OC(=O)C)OC(=O)C)[C@H](C[C@H]1OC(=O)C)OC
• InChI: InChI=1S/C40H53NO14/c1-10-41-18-37(19-47-6)26(51-20(2)42)16-27(48-7)39-25-17-38(54-22(4)44)33(53-36(46)24-14-12-11-13-15-24)28(25)40(55-23(5)45,35(34(38)50-9)52-21(3)43)29(32(39)41)30(49-8)31(37)39/h11-15,25-35H,10,16-19H2,1-9H3/t25?,26-,27+,28?,29+,30+,31?,32?,33-,34+,35+,37+,38-,39+,40-/m1/s1
• InChIKey: OBOGIPHSFWTZPA-GZEMDPTJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R,5R,6S,7S,8R,9R,13R,14R,16S,18R)-5,7,8,14-tetrakis(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-4-yl benzoate
• IUPAC传统名: (1S,4R,5R,6S,7S,8R,9R,13R,14R,16S,18R)-5,7,8,14-tetrakis(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-4-yl benzoate

登记号

• PubChem SID: 164242269
• PubChem CID: 16396560

理论计算性质

• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): -2.70293
• LogD (pH = 7.4): -2.0761693
• Log P: 0.78015584
• 摩尔折射率: 189.2592 cm^3
• 极化性: 76.87539 Å^3
• 极化表面积: 171.66 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: 2 Stereoisomers 8:1
• 分类: Derivatives & analogs of Natural Compounds