N-Desisobutyl-N-propyl Rifabutin
N-Desisobutyl-N-propyl Rifabutin · CAS 75903-10-5
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- N-Desisobutyl-N-propyl Rifabutin
- CAS
- 75903-10-5
- CID
- 136219905
- IUPAC 名称
- [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-1'-propylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- N-Desisobutyl-N-propyl Rifabutin
- CAS
- 75903-10-5
- CID
- 136219905
- IUPAC 名称
- [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-1'-propylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate
分子属性
- 分子式
- C45H60N4O11
- 分子量
- 833 g/mol
- 精确质量
- 832.42585874 Da
- 单同位素质量
- 832.42585874 Da
- XLogP
- 4.2
- 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
- 60
- 净电荷
- 0
- 结构复杂度
- 2080
结构标识
- InChIKey
- WGJJHCHIIIQECM-XRESQZMFSA-N
- SMILES
- CCCN1CCC2(CC1)NC3=C4C5=C(C(=NC(=O)/C(=C/C=C/[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]6(C(=O)C4=C(O6)C(=C5O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)C3=N2)O
- InChI
- InChI=1S/C45H60N4O11/c1-11-18-49-19-16-45(17-20-49)47-33-30-31-38(53)27(7)41-32(30)42(55)44(9,60-41)58-21-15-29(57-10)24(4)40(59-28(8)50)26(6)37(52)25(5)36(51)22(2)13-12-14-23(3)43(56)46-35(39(31)54)34(33)48-45/h12-15,21-22,24-26,29,36-37,40,47,51-54H,11,16-20H2,1-10H3/b13-12+,21-15+,23-14+,46-35?/t22-,24+,25+,26+,29-,36-,37+,40+,44-/m0/s1