6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-N-{[(3S,6R)-5-amino-6-{[(1R,4R,6R)-4,6-diamino-3-{[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-3-hydroxyoxan-2-yl]methyl}hexanamide

• ChemBase编号: 162060
• 分子式: C34H62N8O12S
• 平均质量: 806.96748
• 单一同位素质量: 806.42079046
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCC(=O)NCC1[C@H](CC([C@H](O1)O[C@H]1C(C([C@@H](C[C@@H]1N)N)O[C@@H]1C([C@H]([C@@H](C(O1)CO)O)N)O)O)N)O
• Canonical SMILES: OCC1O[C@H](OC2[C@H](N)C[C@@H]([C@H](C2O)O[C@H]2OC(CNC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@H]4[C@@H]3NC(=O)N4)[C@H](CC2N)O)N)C([C@H]([C@@H]1O)N)O
• InChI: InChI=1S/C34H62N8O12S/c35-15-10-16(36)31(54-33-28(48)25(38)27(47)21(13-43)52-33)29(49)30(15)53-32-17(37)11-19(44)20(51-32)12-40-24(46)7-2-1-5-9-39-23(45)8-4-3-6-22-26-18(14-55-22)41-34(50)42-26/h15-22,25-33,43-44,47-49H,1-14,35-38H2,(H,39,45)(H,40,46)(H2,41,42,50)/t15-,16-,17?,18+,19+,20?,21?,22+,25+,26+,27-,28?,29?,30-,31?,32-,33-/m1/s1
• InChIKey: FRSAHHMPWJHCMY-ZNBCPREISA-N

名称和登记号

名称

• IUPAC标准名: 6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-N-{[(3S,6R)-5-amino-6-{[(1R,4R,6R)-4,6-diamino-3-{[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-3-hydroxyoxan-2-yl]methyl}hexanamide
• IUPAC传统名: 6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}-N-{[(3S,6R)-5-amino-6-{[(1R,4R,6R)-4,6-diamino-3-{[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-3-hydroxyoxan-2-yl]methyl}hexanamide
• 别名: Biotinamidocaproate Tobramycin Amide

登记号

• CAS号: 419573-19-6
• PubChem SID: 162256195
• PubChem CID: 71313971

理论计算性质

• Acid pKa: 12.517354
• 质子受体: 16
• 质子供体: 13
• LogD (pH = 5.5): -16.74436
• LogD (pH = 7.4): -11.268225
• Log P: -5.8063564
• 摩尔折射率: 195.0058 cm^3
• 极化性: 79.79539 Å^3
• 极化表面积: 341.48 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Water
• 外观: Off-White Solid
• 熔点: 250°C, Softens at 190°C

安全信息

• 保存条件: -20°C Freezer