DM4-Smcc
DM4-Smcc · CAS 1228105-52-9
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- DM4-Smcc
- CAS
- 1228105-52-9
- CID
- 75281995
- IUPAC 名称
- (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[[1-[(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)oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- DM4-Smcc
- CAS
- 1228105-52-9
- CID
- 75281995
- IUPAC 名称
- (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[[1-[(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)oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
分子属性
- 分子式
- C54H72ClN5O16S
- 分子量
- 1114.7 g/mol
- 精确质量
- 1113.4383301 Da
- 单同位素质量
- 1113.4383301 Da
- XLogP
- 3
- 极性表面积
- 283 Ų
- 氢键供体
- 2
- 氢键受体
- 17
- 可旋转键
- 16
- 重原子数
- 77
- 净电荷
- 0
- 结构复杂度
- 2350
结构标识
- InChIKey
- VYNFFBGYRBMGDS-UHFFFAOYSA-N
- SMILES
- CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCC(C)(C)SC5CC(=O)N(C5=O)CC6CCC(CC6)C(=O)ON7C(=O)CCC7=O)C)C)OC)(NC(=O)O2)O
- InChI
- InChI=1S/C54H72ClN5O16S/c1-29-12-11-13-39(72-10)54(70)27-37(73-51(69)56-54)30(2)47-53(6,75-47)40(26-44(64)58(8)35-23-33(22-29)24-36(71-9)46(35)55)74-49(67)31(3)57(7)41(61)20-21-52(4,5)77-38-25-45(65)59(48(38)66)28-32-14-16-34(17-15-32)50(68)76-60-42(62)18-19-43(60)63/h11-13,23-24,30-32,34,37-40,47,70H,14-22,25-28H2,1-10H3,(H,56,69)