25-O-Deacetyl-23-O-acetyl Rifabutin
25-O-Deacetyl-23-O-acetyl Rifabutin · CAS 1242076-43-2
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- 25-O-Deacetyl-23-O-acetyl Rifabutin
- CAS
- 1242076-43-2
- CID
- 138395388
- IUPAC 名称
- [(7S,9E,11S,12S,13R,14S,15R,16R,17S,18S,19E,21E)-2,13,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-15-yl] acetate
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- 25-O-Deacetyl-23-O-acetyl Rifabutin
- CAS
- 1242076-43-2
- CID
- 138395388
- IUPAC 名称
- [(7S,9E,11S,12S,13R,14S,15R,16R,17S,18S,19E,21E)-2,13,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-15-yl] acetate
分子属性
- 分子式
- C46H62N4O11
- 分子量
- 847 g/mol
- 精确质量
- 846.44150881 Da
- 单同位素质量
- 846.44150881 Da
- XLogP
- 5.6
- 极性表面积
- 209 Ų
- 氢键供体
- 5
- 氢键受体
- 14
- 可旋转键
- 5
- 重原子数
- 61
- 净电荷
- 0
- 结构复杂度
- 1880
结构标识
- InChIKey
- BSDGNRUPMMCJEF-BAMAYBLUSA-N
- SMILES
- C[C@H]1/C=C/C=C(/C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)OC(=O)C)C)O)C)OC)C)C5=NC6(CCN(CC6)CC(C)C)N=C25)O)\C
- InChI
- InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)38(53)27(7)41(60-29(9)51)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,52-55H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14+/t23-,25+,26+,27-,30-,37-,38+,41+,45-/m0/s1