[(2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-carbamoyl-2-methylpropanamido)benzoate

• ChemBase编号: 206503
• 分子式: C37H53N3O10
• 平均质量: 699.83082
• 单一同位素质量: 699.37309491
• SMILES: [C@@]12([C@@]3([C@@H]4[C@H](C56[C@H]1N(C[C@]([C@H]5[C@@H]2OC)(COC(=O)c1c(NC(=O)C(CC(=O)N)C)cccc1)CC[C@@H]6OC)CC)C[C@@H]([C@@H]4OC)[C@H](C3)OC)O)O
• Canonical SMILES: CO[C@H]1[C@@H]2[C@]3(CC[C@@H](C42[C@H]([C@]1(O)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC)OC)N(C3)CC)OC)COC(=O)c1ccccc1NC(=O)C(CC(=O)N)C
• InChI: InChI=1S/C37H53N3O10/c1-7-40-17-34(18-50-32(43)20-10-8-9-11-23(20)39-31(42)19(2)14-26(38)41)13-12-25(47-4)36-22-15-21-24(46-3)16-35(44,27(22)28(21)48-5)37(45,33(36)40)30(49-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,44-45H,7,12-18H2,1-6H3,(H2,38,41)(H,39,42)/t19?,21-,22-,24+,25+,27?,28+,29?,30+,33-,34+,35-,36?,37+/m1/s1
• InChIKey: NXAZXMKMGPWXII-NMWRURSDSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-13-yl]methyl 2-(3-carbamoyl-2-methylpropanamido)benzoate
• IUPAC传统名: [(2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-13-yl]methyl 2-(3-carbamoyl-2-methylpropanamido)benzoate

登记号

• PubChem SID: 164262413
• PubChem CID: 44891350

理论计算性质

• Acid pKa: 11.96413
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -2.9103851
• LogD (pH = 7.4): -1.750896
• Log P: 0.5089065
• 摩尔折射率: 182.29 cm^3
• 极化性: 71.839 Å^3
• 极化表面积: 179.11 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Rare Genuine Natural Compounds