Everolimus O-ethyl impurity
Everolimus O-ethyl impurity · CAS 1704711-12-5
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Everolimus O-ethyl impurity
- CAS
- 1704711-12-5
- CID
- 162625095
- IUPAC 名称
- (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-30-ethoxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Everolimus O-ethyl impurity
- CAS
- 1704711-12-5
- CID
- 162625095
- IUPAC 名称
- (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-30-ethoxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
分子属性
- 分子式
- C54H85NO14
- 分子量
- 972.2 g/mol
- 精确质量
- 971.59700639 Da
- 单同位素质量
- 971.59700639 Da
- XLogP
- 6.2
- 极性表面积
- 205 Ų
- 氢键供体
- 3
- 氢键受体
- 14
- 可旋转键
- 10
- 重原子数
- 69
- 净电荷
- 0
- 结构复杂度
- 1830
结构标识
- InChIKey
- ZAZQORCAKVOXCS-UAOJCEQTSA-N
- SMILES
- CCO[C@H]\1CC2CC[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@@H](/C=C(/[C@H]([C@H](C(=O)[C@@H](C[C@@H](/C=C/C=C/C=C1\C)C)C)OC)O)\C)C)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OCCO)O)C
- InChI
- InChI=1S/C54H85NO14/c1-11-66-45-31-41-22-20-39(8)54(63,69-41)51(60)52(61)55-24-16-15-19-42(55)53(62)68-46(36(5)29-40-21-23-44(67-26-25-56)47(30-40)64-9)32-43(57)35(4)28-38(7)49(59)50(65-10)48(58)37(6)27-33(2)17-13-12-14-18-34(45)3/h12-14,17-18,28,33,35-37,39-42,44-47,49-50,56,59,63H,11,15-16,19-27,29-32H2,1-10H3/b14-12+,17-13+,34-18+,38-28+/t33-,35-,36-,37-,39-,40+,41?,42+,44-,45+,46+,47-,49-,50+,54-/m1/s1