基本信息
- 标准SMILES
CC(=O)O[C@@H]1[C@H](O)[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC[C@H]3C3=CC(=O)O[C@@H]3O)[C@]12C- InChIKey
UFRCPJTWTQCCQS-PTBUIYHYSA-N- 分子式
- C28H36O7
- 平均分子量
- 484.6 g/mol
- 单同位素质量
- 484.24610349
概述
[(5S,6R,7S,8R,9S,10R,13S,17R)-6-hydroxy-17-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate has been reported in Azadirachta indica with data available.
名称与标识
- 首选名称
- [(5S,6R,7S,8R,9S,10R,13S,17R)-6-hydroxy-17-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
- IUPAC
- [(5S,6R,7S,8R,9S,10R,13S,17R)-6-hydroxy-17-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
性质
结构计算性质
- XLogP
- 3
- 极性表面积
- 110 Ų
- 氢键供体
- 2
- 氢键受体
- 7
- 可旋转键
- 3
- 重原子
- 35
- 形式电荷
- 0
- 复杂度
- 1,100
相关反应
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化合物笔记
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