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结构：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
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 Ų
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
全部作为反应物作为生成物作为试剂作为催化剂作为溶剂