多粘菌素B 硫酸酯
(6R)-N-[(2R)-4-amino-1-[[(2R,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(6R,9R,12R,15R,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide;sulfuric acid · CAS 1405-20-5
- 中文名
- 多粘菌素B 硫酸酯
- 中文别名
- 暂无
- 英文名
- (6R)-N-[(2R)-4-amino-1-[[(2R,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(6R,9R,12R,15R,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide;sulfuric acid
- CAS
- 1405-20-5
- CID
- 60196276
- IUPAC 名称
- (6R)-N-[(2R)-4-amino-1-[[(2R,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(6R,9R,12R,15R,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide;sulfuric acid
名称与编号
- 中文名
- 多粘菌素B 硫酸酯
- 中文别名
- 暂无
- 英文名
- (6R)-N-[(2R)-4-amino-1-[[(2R,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(6R,9R,12R,15R,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide;sulfuric acid
- CAS
- 1405-20-5
- CID
- 60196276
- IUPAC 名称
- (6R)-N-[(2R)-4-amino-1-[[(2R,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(6R,9R,12R,15R,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide;sulfuric acid
分子属性
- 分子式
- C56H100N16O17S
- 分子量
- 1301.6 g/mol
- 精确质量
- 1300.71730696 Da
- 单同位素质量
- 1300.71730696 Da
- XLogP
- 暂无
- 极性表面积
- 574 Ų
- 氢键供体
- 20
- 氢键受体
- 22
- 可旋转键
- 29
- 重原子数
- 90
- 净电荷
- 0
- 结构复杂度
- 2240
结构标识
- InChIKey
- HFMDLUQUEXNBOP-RVXUBKGTSA-N
- SMILES
- CC[C@@H](C)CCCCC(=O)N[C@H](CCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCN)C(=O)N[C@@H]1CCNC(=O)C(NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)[C@@H](C)O.OS(=O)(=O)O
- InChI
- InChI=1S/C56H98N16O13.H2O4S/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79;1-5(2,3)4/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80);(H2,1,2,3,4)/t32-,33-,34-,36-,37-,38-,39-,40-,41-,42-,43-,45?,46-;/m1./s1