uspto-grants-1997_04 · 10.6084/m9.figshare.5104873.v1 · US05616573
查看![(2S)-2-((1,1-dimethylethoxycarbonyl)-amino)-3-methylbutyric acid [11beta,17,21-trihydroxy-3,20-dioxo-pregn-4-en-21-yl] ester 分子结构式](/api/mol/86750657/svg/360x280.svg)
HCID86750657
(2S)-2-((1,1-dimethylethoxycarbonyl)-amino)-3-methylbutyric acid [11beta,17,21-trihydroxy-3,20-dioxo-pregn-4-en-21-yl] ester
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
C31H47NO9577.7 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC(O)C(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
- InChIKey
- WEUONMYNEXQCDV-VJCKUDSESA-N
- 分子式
- C31H47NO9
- 平均分子量
- 577.7 g/mol
- 单同位素质量
- 577.32508208
COMPUTED
结构计算性质
- XLogP
- 3.7
- 极性表面积
- 159 Ų
- 氢键供体
- 4
- 氢键受体
- 9
- 可旋转键
- 9
- 重原子
- 41
- 形式电荷
- 0
- 复杂度
- 1,130
ALIASES
名称与别名
WEUONMYNEXQCDV-VJCKUDSESA-N(2S)-2-((1,1-dimethylethoxycarbonyl) -amino)-3-methyl-butyric acid [11beta,17,21-trihydroxy-3,20-dioxo -pregn-4-en-21-yl] ester(2S)-2-((1,1-dimethylethoxycarbonyl)-amino)-3-methylbutyric acid [11beta,17,21-trihydroxy-3,20-dioxo-pregn-4-en-21-yl] ester
REACTIONS
参与反应
uspto-grants-1997_04 · 10.6084/m9.figshare.5104873.v1 · US05616573
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