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

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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

已同步

XLogP: 5
极性表面积: 191 Å²
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

共 3 条

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

参与反应

1 条

uspto-grants-2014_09 · 10.6084/m9.figshare.5104873.v1 · US08846647B2

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