Rediocide C
Rediocide C · CAS 677277-98-4
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Rediocide C
- CAS
- 677277-98-4
- CID
- 5479113
- IUPAC 名称
- [(1R,2S,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] benzoate
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Rediocide C
- CAS
- 677277-98-4
- CID
- 5479113
- IUPAC 名称
- [(1R,2S,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] benzoate
分子属性
- 分子式
- C46H54O13
- 分子量
- 814.9 g/mol
- 精确质量
- 814.35644177 Da
- 单同位素质量
- 814.35644177 Da
- XLogP
- 4.2
- 极性表面积
- 194 Ų
- 氢键供体
- 5
- 氢键受体
- 13
- 可旋转键
- 5
- 重原子数
- 59
- 净电荷
- 0
- 结构复杂度
- 1740
结构标识
- InChIKey
- ZDIWBBJUVBDSOV-JTMXNZPZSA-N
- SMILES
- C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]5[C@@]6([C@@H]([C@@H]3[C@H]7[C@](O7)([C@H]([C@@]2([C@H]1OC(=O)/C=C/C=C\[C@H]([C@H]8CC[C@@H]([C@@H]8C)C[C@@]6(C)O)OC(=O)C9=CC=CC=C9)O)O)CO)O[C@](O5)(O4)C1=CC=CC=C1)O)C
- InChI
- InChI=1S/C46H54O13/c1-24-21-32-43(52)35(24)55-33(48)18-12-11-17-31(54-39(49)27-13-7-5-8-14-27)30-20-19-28(25(30)2)22-41(4,51)45(53)36-26(3)44(32)34(37-42(23-47,56-37)40(43)50)38(45)58-46(57-36,59-44)29-15-9-6-10-16-29/h5-18,24-26,28,30-32,34-38,40,47,50-53H,19-23H2,1-4H3/b17-11-,18-12+/t24-,25-,26+,28+,30-,31+,32+,34-,35-,36-,37-,38+,40+,41+,42-,43+,44-,45-,46-/m0/s1