阿拉泊韦
Alisporivir · CAS 254435-95-5
- 中文名
- 阿拉泊韦
- 中文别名
- 暂无
- 英文名
- Alisporivir
- CAS
- 254435-95-5
- CID
- 11513676
- IUPAC 名称
- (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-diethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
名称与编号
- 中文名
- 阿拉泊韦
- 中文别名
- 暂无
- 英文名
- Alisporivir
- CAS
- 254435-95-5
- CID
- 11513676
- IUPAC 名称
- (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-diethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
分子属性
- 分子式
- C63H113N11O12
- 分子量
- 1216.6 g/mol
- 精确质量
- 1215.85701808 Da
- 单同位素质量
- 1215.85701808 Da
- XLogP
- 7.9
- 极性表面积
- 279 Ų
- 氢键供体
- 5
- 氢键受体
- 12
- 可旋转键
- 15
- 重原子数
- 86
- 净电荷
- 0
- 结构复杂度
- 2360
结构标识
- InChIKey
- OLROWHGDTNFZBH-XEMWPYQTSA-N
- SMILES
- CC[C@H]1C(=O)N([C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)C(C)C)CC)C)C
- InChI
- InChI=1S/C63H113N11O12/c1-26-29-30-40(16)52(75)51-56(79)66-44(27-2)59(82)68(20)43(19)58(81)74(28-3)49(38(12)13)55(78)67-48(37(10)11)62(85)69(21)45(31-34(4)5)54(77)64-41(17)53(76)65-42(18)57(80)70(22)46(32-35(6)7)60(83)71(23)47(33-36(8)9)61(84)72(24)50(39(14)15)63(86)73(51)25/h26,29,34-52,75H,27-28,30-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b29-26+/t40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-/m1/s1