HCID86676619

methyl 4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-((2-oxo-2-(thiophen-3-yl)ethyl)(4-(thiophen-3-yl)thiazol-2-yl)amino)-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)benzoate

methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-oxo-2-thiophen-3-ylethyl)-(4-thiophen-3-yl-1,3-thiazol-2-yl)amino]-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]benzoate

C50H60N2O3S3833.2 g/mol

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IDENTITY

结构与身份

标准SMILES: C=C(C)[C@@H]1CC[C@]2(N(CC(=O)c3ccsc3)c3nc(-c4ccsc4)cs3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: RFFDVCMMUUXUNX-ASBYVVJHSA-N
分子式: C50H60N2O3S3
平均分子量: 833.2 g/mol
单同位素质量: 832.3766073

COMPUTED

结构计算性质

已同步

XLogP: 14
极性表面积: 144 Å²
氢键供体: 0
氢键受体: 8
可旋转键: 10
重原子: 58
形式电荷: 0
复杂度: 1,640

ALIASES

名称与别名

共 3 条

SCHEMBL14672803RFFDVCMMUUXUNX-ASBYVVJHSA-Nmethyl 4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-((2-oxo-2-(thiophen-3-yl)ethyl)(4-(thiophen-3-yl)thiazol-2-yl)amino)-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)benzoate

REACTIONS

参与反应

1 条

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

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