N2'-Deacetyl-N2'-(3-mercapto-1-oxopropyl)-maytansine; DM 1; Maytansinoid DM 1; N2'-Deacetyl-N2'-(3-mercapto-1-oxopropyl)maytansine
N2'-Deacetyl-N2'-(3-mercapto-1-oxopropyl)-maytansine; DM 1; Maytansinoid DM 1; N2'-Deacetyl-N2'-(3-mercapto-1-oxopropyl)maytansine · CAS 139504-50-0
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- N2'-Deacetyl-N2'-(3-mercapto-1-oxopropyl)-maytansine; DM 1; Maytansinoid DM 1; N2'-Deacetyl-N2'-(3-mercapto-1-oxopropyl)maytansine
- CAS
- 139504-50-0
- CID
- 9962031
- IUPAC 名称
- [(1S,2R,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- N2'-Deacetyl-N2'-(3-mercapto-1-oxopropyl)-maytansine; DM 1; Maytansinoid DM 1; N2'-Deacetyl-N2'-(3-mercapto-1-oxopropyl)maytansine
- CAS
- 139504-50-0
- CID
- 9962031
- IUPAC 名称
- [(1S,2R,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
分子属性
- 分子式
- C35H48ClN3O10S
- 分子量
- 738.3 g/mol
- 精确质量
- 737.2748936 Da
- 单同位素质量
- 737.2748936 Da
- XLogP
- 2.2
- 极性表面积
- 157 Ų
- 氢键供体
- 3
- 氢键受体
- 11
- 可旋转键
- 8
- 重原子数
- 50
- 净电荷
- 0
- 结构复杂度
- 1340
结构标识
- InChIKey
- ANZJBCHSOXCCRQ-WPIRGBRYSA-N
- SMILES
- C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCS)C)\C)OC)(NC(=O)O2)O
- InChI
- InChI=1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)/b11-9+,19-10+/t20-,21+,25+,26-,27+,31-,34+,35+/m1/s1