(4R)-N-(5-acetamido-2-methoxyphenyl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide

• ChemBase编号: 226364
• 分子式: C33H50N2O6
• 平均质量: 570.7599
• 单一同位素质量: 570.36688733
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)Nc1cc(NC(=O)C)ccc1OC)C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)NC(=O)C
• InChI: InChI=1S/C33H50N2O6/c1-18(6-11-30(40)35-26-16-21(34-19(2)36)7-10-28(26)41-5)23-8-9-24-31-25(17-29(39)33(23,24)4)32(3)13-12-22(37)14-20(32)15-27(31)38/h7,10,16,18,20,22-25,27,29,31,37-39H,6,8-9,11-15,17H2,1-5H3,(H,34,36)(H,35,40)/t18-,20+,22-,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1
• InChIKey: LEEUMRZQZXTZEO-OIHHQCACSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-(5-acetamido-2-methoxyphenyl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide
• IUPAC传统名: (4R)-N-(5-acetamido-2-methoxyphenyl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide

登记号

• PubChem SID: 164282274
• PubChem CID: 71692305

理论计算性质

• Acid pKa: 12.3226385
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 2.996835
• LogD (pH = 7.4): 2.9968305
• Log P: 2.9968355
• 摩尔折射率: 160.3928 cm^3
• 极化性: 62.07932 Å^3
• 极化表面积: 128.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds