2-amino-N-(1-{[15-(butan-2-yl)-6-[carbamoyl(hydroxy)methyl]-18-{3-[(diaminomethylidene)amino]propyl}-24-(1-hydroxy-2-methylpropyl)-12-(1-hydroxyethyl)-3-(hydroxymethyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-27-yl]carbamoyl}-3-methylbutyl)-4-methylpentanamide

• ChemBase编号: 127972
• 分子式: C58H97N15O17
• 平均质量: 1276.48108
• 单一同位素质量: 1275.71868672
• SMILES: O=C(N)C(O)C1C(=O)NC(C(=O)OC(c2ccccc2)C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)C(O)C)C(C)CC)CCCN=C(N)N)CC(C)C)C(O)C(C)C)NC(=O)C(NC(=O)C(N)CC(C)C)CC(C)C)CO
• Canonical SMILES: OCC1NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(OC1=O)c1ccccc1)NC(=O)C(NC(=O)C(CC(C)C)N)CC(C)C)C(C(C)C)O)CC(C)C)CCCN=C(N)N)C(CC)C)C(O)C)C(C(=O)N)O
• InChI: InChI=1S/C58H97N15O17/c1-12-30(10)39-53(85)71-40(31(11)75)52(84)64-24-38(76)69-42(45(78)47(60)79)55(87)68-37(25-74)57(89)90-46(32-17-14-13-15-18-32)43(73-51(83)36(23-28(6)7)66-48(80)33(59)21-26(2)3)56(88)72-41(44(77)29(8)9)54(86)67-35(22-27(4)5)50(82)65-34(49(81)70-39)19-16-20-63-58(61)62/h13-15,17-18,26-31,33-37,39-46,74-75,77-78H,12,16,19-25,59H2,1-11H3,(H2,60,79)(H,64,84)(H,65,82)(H,66,80)(H,67,86)(H,68,87)(H,69,76)(H,70,81)(H,71,85)(H,72,88)(H,73,83)(H4,61,62,63)
• InChIKey: KQMKBWMQSNKASI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(1-{[15-(butan-2-yl)-6-[carbamoyl(hydroxy)methyl]-18-{3-[(diaminomethylidene)amino]propyl}-24-(1-hydroxy-2-methylpropyl)-12-(1-hydroxyethyl)-3-(hydroxymethyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-27-yl]carbamoyl}-3-methylbutyl)-4-methylpentanamide
• IUPAC传统名: katanosins
• 别名: Lysobactin; Katanosin

登记号

• CAS号: 116340-02-4
• PubChem SID: 162222288
• PubChem CID: 197270
• Chemspider ID: 170823
• 医学主题词(MeSH): Katanosin B
• 维基百科标题: Katanosin

理论计算性质

• Acid pKa: 10.588757
• 质子受体: 20
• 质子供体: 18
• LogD (pH = 5.5): -9.466936
• LogD (pH = 7.4): -7.7276187
• Log P: -5.01018
• 摩尔折射率: 320.7222 cm^3
• 极化性: 126.84286 Å^3
• 极化表面积: 531.73 Å^2
• 可自由旋转的化学键: 23
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Solid
• 密度: 1.42 g/cm^3

安全信息

• 主要危害: Xn