25-O-Desacetyl-(4-methoxybenzylaminocarbonyl) 3-morpholino rifamycin S
25-O-Desacetyl-(4-methoxybenzylaminocarbonyl) 3-morpholino rifamycin S · CAS 869187-82-6
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- 25-O-Desacetyl-(4-methoxybenzylaminocarbonyl) 3-morpholino rifamycin S
- CAS
- 869187-82-6
- CID
- 11571527
- IUPAC 名称
- [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(4-methoxyphenyl)methyl]carbamate
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- 25-O-Desacetyl-(4-methoxybenzylaminocarbonyl) 3-morpholino rifamycin S
- CAS
- 869187-82-6
- CID
- 11571527
- IUPAC 名称
- [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(4-methoxyphenyl)methyl]carbamate
分子属性
- 分子式
- C48H59N3O14
- 分子量
- 902 g/mol
- 精确质量
- 901.39970356 Da
- 单同位素质量
- 901.39970356 Da
- XLogP
- 5.4
- 极性表面积
- 229 Ų
- 氢键供体
- 5
- 氢键受体
- 15
- 可旋转键
- 7
- 重原子数
- 65
- 净电荷
- 0
- 结构复杂度
- 1890
结构标识
- InChIKey
- OUBWRCCFIGIRAL-XCNIELQUSA-N
- SMILES
- C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)NCC5=CC=C(C=C5)OC)C)OC)C)C)O)N6CCOCC6)/C
- InChI
- InChI=1S/C48H59N3O14/c1-24-11-10-12-25(2)46(58)50-36-37(51-18-21-62-22-19-51)42(56)33-34(41(36)55)40(54)29(6)44-35(33)45(57)48(7,65-44)63-20-17-32(61-9)26(3)43(28(5)39(53)27(4)38(24)52)64-47(59)49-23-30-13-15-31(60-8)16-14-30/h10-17,20,24,26-28,32,38-39,43,52-54H,18-19,21-23H2,1-9H3,(H,49,59)(H,50,58)/b11-10+,20-17+,25-12-/t24-,26+,27+,28+,32-,38-,39+,43+,48-/m0/s1