氯丝菌素
Chlorothricin · CAS 34707-92-1
- 中文名
- 氯丝菌素
- 中文别名
- 暂无
- 英文名
- Chlorothricin
- CAS
- 34707-92-1
- CID
- 54688680
- IUPAC 名称
- (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-[(2R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4-(3-chloro-6-methoxy-2-methylbenzoyl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-28-hydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid
名称与编号
- 中文名
- 氯丝菌素
- 中文别名
- 暂无
- 英文名
- Chlorothricin
- CAS
- 34707-92-1
- CID
- 54688680
- IUPAC 名称
- (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-[(2R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4-(3-chloro-6-methoxy-2-methylbenzoyl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-28-hydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid
分子属性
- 分子式
- C50H63ClO16
- 分子量
- 955.5 g/mol
- 精确质量
- 954.3804636 Da
- 单同位素质量
- 954.3804636 Da
- XLogP
- 7.5
- 极性表面积
- 223 Ų
- 氢键供体
- 4
- 氢键受体
- 16
- 可旋转键
- 9
- 重原子数
- 67
- 净电荷
- 0
- 结构复杂度
- 2000
结构标识
- InChIKey
- WUXHQHDSSKBJFH-DELKKKATSA-N
- SMILES
- C[C@@H]1C[C@]23[C@H](/C=C/CCCC[C@@H]4C=C[C@H]5[C@H]([C@@]4(C(=O)OC(=C2O)C(=O)O3)C)CCC[C@@H]5O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)OC(=O)C8=C(C=CC(=C8C)Cl)OC)O)C=C1C(=O)O
- InChI
- InChI=1S/C50H63ClO16/c1-24-23-50-29(20-31(24)45(55)56)13-10-8-7-9-12-28-16-17-30-32(49(28,5)48(59)66-43(44(50)54)47(58)67-50)14-11-15-35(30)63-38-21-34(52)42(27(4)62-38)65-39-22-37(41(53)26(3)61-39)64-46(57)40-25(2)33(51)18-19-36(40)60-6/h10,13,16-20,24,26-30,32,34-35,37-39,41-42,52-54H,7-9,11-12,14-15,21-23H2,1-6H3,(H,55,56)/b13-10+/t24-,26-,27-,28-,29-,30+,32-,34-,35+,37-,38+,39+,41-,42-,49-,50+/m1/s1