12-{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}dodecanamide

• ChemBase编号: 162082
• 分子式: C40H74N8O12S
• 平均质量: 891.12696
• 单一同位素质量: 890.51469085
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCCCCCCCC(=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)CCCCCCCCCCCNC(=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/C40H74N8O12S/c41-21-16-22(42)37(60-39-34(54)31(44)33(53)27(19-49)58-39)35(55)36(21)59-38-23(43)17-25(50)26(57-38)18-46-30(52)13-8-6-4-2-1-3-5-7-11-15-45-29(51)14-10-9-12-28-32-24(20-61-28)47-40(56)48-32/h21-28,31-39,49-50,53-55H,1-20,41-44H2,(H,45,51)(H,46,52)(H2,47,48,56)/t21-,22-,23?,24+,25+,26?,27?,28+,31+,32+,33-,34?,35?,36-,37?,38-,39-/m1/s1
• InChIKey: RXOINVNLFAZVJH-BQFAGJMSSA-N

名称和登记号

名称

• IUPAC标准名: 12-{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}dodecanamide
• IUPAC传统名: 12-{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}dodecanamide
• 别名: N-Biotinyl-12-aminododecanoyltobramycin Amide

登记号

• CAS号: 419573-20-9
• PubChem SID: 162256217
• PubChem CID: 71313986

理论计算性质

• Acid pKa: 12.517354
• 质子受体: 16
• 质子供体: 13
• LogD (pH = 5.5): -14.076947
• LogD (pH = 7.4): -8.600812
• Log P: -3.1389446
• 摩尔折射率: 222.6118 cm^3
• 极化性: 90.76207 Å^3
• 极化表面积: 341.48 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: Off-White Solid
• 熔点: 235°C dec.

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere