Antiarin/安绨阿琳
Beta-Antiarin · CAS 639-13-4
- 中文名
- Antiarin/安绨阿琳
- 中文别名
- 暂无
- 英文名
- Beta-Antiarin
- CAS
- 639-13-4
- CID
- 6325617
- IUPAC 名称
- (3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
名称与编号
- 中文名
- Antiarin/安绨阿琳
- 中文别名
- 暂无
- 英文名
- Beta-Antiarin
- CAS
- 639-13-4
- CID
- 6325617
- IUPAC 名称
- (3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
分子属性
- 分子式
- C29H42O11
- 分子量
- 566.6 g/mol
- 精确质量
- 566.27271215 Da
- 单同位素质量
- 566.27271215 Da
- XLogP
- -1.8
- 极性表面积
- 183 Ų
- 氢键供体
- 6
- 氢键受体
- 11
- 可旋转键
- 4
- 重原子数
- 40
- 净电荷
- 0
- 结构复杂度
- 1080
结构标识
- InChIKey
- MFIXZHBJWSBQJA-KRRSKSLRSA-N
- SMILES
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O
- InChI
- InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16-,17+,18+,19-,20+,22-,23+,24+,25-,26-,27-,28-,29-/m0/s1