HCID131719967

N-(N-(N-(N-((1,1-dimethyl)ethoxycarbonyl)-L-alanyl)-L-alanyl)-L-prolyl)-L-valine [9alpha-fluoro-11beta,21-dihydroxy-16beta-methyl-3,20-dioxo-17-valeroyloxy-pregna-1,4-dien-21-yl] ester

[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl] (2S)-3-methyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoate

C48H71FN4O13931.1 g/mol

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IDENTITY

结构与身份

标准SMILES: CCCCC(=O)O[C@]1(C(=O)C(O)OC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: CUPBCYDDMNNXKF-MKFXDACGSA-N
分子式: C48H71FN4O13
平均分子量: 931.1 g/mol
单同位素质量: 930.50016649

COMPUTED

结构计算性质

已同步

XLogP: 5.3
极性表面积: 244 Å²
氢键供体: 5
氢键受体: 14
可旋转键: 19
重原子: 66
形式电荷: 0
复杂度: 2,020

ALIASES

名称与别名

共 2 条

CUPBCYDDMNNXKF-MKFXDACGSA-NN-(N-(N-(N-((1,1-dimethyl)ethoxycarbonyl)-L-alanyl) -L-alanyl)-L-prolyl)-L-valine [9alpha-fluoro-11beta,21-dihydroxy-16beta-methyl-3,20-dioxo-17-valeroyloxy-pregna-1,4-dien-21-yl ] ester

REACTIONS

参与反应

1 条

uspto-grants-1997_04 · 10.6084/m9.figshare.5104873.v1 · US05616573

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