N-[(3S,6S,12R,15S,16R,19S,22S,25R)-25-{[(3S)-1-azabicyclo[2.2.2]octan-3-ylsulfanyl]methyl}-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: 177306
• 分子式: C53H67N9O10S
• 平均质量: 1022.21838
• 单一同位素质量: 1021.47316039
• SMILES: C1[C@H]2C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N3[C@@H](CCC3)C(=O)N([C@H](C(=O)N2C[C@H](C1=O)CS[C@H]1C2CCN(C1)CC2)Cc1ccc(cc1)N(C)C)C)CC)NC(=O)c1ncccc1O)C)c1ccccc1
• 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)C[C@@H](CS[C@@H]1CN3CCC1CC3)C(=O)C2)c1ccccc1
• InChI: InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35+,37-,38+,39+,40+,43-,44+,45+/m1/s1
• InChIKey: WTHRRGMBUAHGNI-LCYNINFDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,6S,12R,15S,16R,19S,22S,25R)-25-{[(3S)-1-azabicyclo[2.2.2]octan-3-ylsulfanyl]methyl}-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: N-[(3S,6S,12R,15S,16R,19S,22S,25R)-25-{[(3S)-1-azabicyclo[2.2.2]octan-3-ylsulfanyl]methyl}-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
• 别名: 4-[4-(Dimethylamino)-N-methyl-L-phenylalanine]-5-[(2S,5R)-5-[[[(3S)-1-azabicyclo[2.2.2]oct-3-yl]thio]methyl]-4-oxo-2-piperidinecarboxylic acid]virginiamycin S1; Antibiotic RP 57669; RP 57669; RP 68888; QuinupristinDiscontinued

登记号

• CAS号: 120138-50-3
• PubChem SID: 164233216
• PubChem CID: 5388937

理论计算性质

• Acid pKa: 7.447674
• 质子受体: 12
• 质子供体: 4
• LogD (pH = 5.5): 0.40517336
• LogD (pH = 7.4): 2.0695662
• Log P: 2.1781592
• 摩尔折射率: 272.8403 cm^3
• 极化性: 105.59297 Å^3
• 极化表面积: 231.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - Q796000

Semisynthetic depsipeptide type I streptogramin. An antibacterial agent.

参考文献

• Le Bouter, A. et al.: Int. J. Antimircob. Agents, 37, 118 (2011)
• Keshari, S.S. et al.: Ind. J. Pharmacol., 41, 47 (2011)