Spdb-DM4
Spdb-DM4 · CAS 1626359-62-3
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Spdb-DM4
- CAS
- 1626359-62-3
- CID
- 129896990
- IUPAC 名称
- (2,5-dioxopyrrolidin-1-yl) 4-[[5-[[(2S)-1-[[(1S,2R,3S,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]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]butanoate
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Spdb-DM4
- CAS
- 1626359-62-3
- CID
- 129896990
- IUPAC 名称
- (2,5-dioxopyrrolidin-1-yl) 4-[[5-[[(2S)-1-[[(1S,2R,3S,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]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]butanoate
分子属性
- 分子式
- C46H63ClN4O14S2
- 分子量
- 995.6 g/mol
- 精确质量
- 994.3470727 Da
- 单同位素质量
- 994.3470727 Da
- XLogP
- 2.9
- 极性表面积
- 271 Ų
- 氢键供体
- 2
- 氢键受体
- 16
- 可旋转键
- 17
- 重原子数
- 67
- 净电荷
- 0
- 结构复杂度
- 1910
结构标识
- InChIKey
- LAVNQRWLLQGEIB-BAQPUJNESA-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)CCC(C)(C)SSCCCC(=O)ON5C(=O)CCC5=O)C)\C)OC)(NC(=O)O2)O
- InChI
- InChI=1S/C46H63ClN4O14S2/c1-26-13-11-14-33(61-10)46(59)25-32(62-43(58)48-46)27(2)41-45(6,64-41)34(24-38(55)50(8)30-22-29(21-26)23-31(60-9)40(30)47)63-42(57)28(3)49(7)35(52)18-19-44(4,5)67-66-20-12-15-39(56)65-51-36(53)16-17-37(51)54/h11,13-14,22-23,27-28,32-34,41,59H,12,15-21,24-25H2,1-10H3,(H,48,58)/b14-11+,26-13+/t27-,28+,32+,33-,34+,41+,45+,46+/m1/s1