HRID85711
uspto-grants-2014_09
作为生成物
uspto-grants-2014_09 · 10.6084/m9.figshare.5104873.v1 · US08846647B2
查看条件与参与物HCID86676632
(2S,3S,4S,5R,6R)-6-((4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-((2-(1,1-dioxidothiomorpholino)ethyl)amino)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoyl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
(2S,3S,4S,5R,6R)-6-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
C48H70N2O10S867.1 g/mol
IDENTITY
结构与身份
- 标准 SMILES
- C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O[C@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- InChIKey
- GGASLLYXCHWJNF-XKIRPVKKSA-N
- 分子式
- C48H70N2O10S
- 平均分子量
- 867.1 g/mol
- 单同位素质量
- 866.47511761
COMPUTED
结构计算性质
- XLogP
- 5
- 极性表面积
- 191 Ų
- 氢键供体
- 5
- 氢键受体
- 12
- 可旋转键
- 10
- 重原子
- 61
- 形式电荷
- 0
- 复杂度
- 1,840
ALIASES
名称与别名
SCHEMBL14673247GGASLLYXCHWJNF-XKIRPVKKSA-N(2S,3S,4S,5R,6R)-6-((4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-((2-(1,1-dioxidothiomorpholino)ethyl)amino)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoyl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
REACTIONS