N-[(3S,6S,12R,15S,16R,19S,22S)-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide

• ChemBase编号: 129110
• 分子式: C45H54N8O10
• 平均质量: 866.95786
• 单一同位素质量: 866.39628997
• SMILES: O=C1[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@H]2N(CCC2)C(=O)[C@H](NC(=O)[C@H]([C@H](OC(=O)[C@@H](NC(=O)[C@H]2N1CCC(=O)C2)c1ccccc1)C)NC(=O)c1ncccc1O)CC
• Canonical SMILES: CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](N(C(=O)[C@H]3N(C1=O)CCC3)C)Cc1ccc(cc1)N(C)C)CCC(=O)C2)c1ccccc1
• InChI: InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/t26-,31-,32+,33+,34+,36+,37+/m1/s1
• InChIKey: YGXCETJZBDTKRY-DZCVGBHJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,6S,12R,15S,16R,19S,22S)-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0^6,^1^0]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide
• IUPAC传统名: pristinamycin IA
• 别名: Streptogramin B; Vernamycin B; Pristinamycin IA; Mikamycin B; Mikamycin IA; NSC 92554; PA 114B; Pristinamycin P 1

登记号

• CAS号: 3131-03-1
• PubChem SID: 162223409
• PubChem CID: 14974; 11136668
• 维基百科标题: Pristinamycin_IA

理论计算性质

• Acid pKa: 7.532488
• 质子受体: 11
• 质子供体: 4
• LogD (pH = 5.5): 1.8564891
• LogD (pH = 7.4): 1.7259781
• Log P: 1.9611944
• 摩尔折射率: 227.6658 cm^3
• 极化性: 87.76497 Å^3
• 极化表面积: 227.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false