Name: Compound N064-0047
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT211512972
Cas No:-
常用名:Compound N064-0047
IUPAC:methyl (1R,5aR,5bR,10E,11aR)-10-[(4-bromophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
IUPAC:methyl (1R,5aR,5bR,10E,11aR)-10-[(4-bromophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
InChI key:NKSQQJAYNSNXJQ-PDNBFOJESA-N

分子式:C38H51BrO3
分子量:635.727
氢键供体数 (HBD):0
氢键受体数 (HBA):5
LogP:9.8238
SMILES:COC(=O)C12CC[C@H](C1C1CCC3[C@@]4(C)C\C(=C/c5ccc(Br)cc5)C(=O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2)C(C)=C |@@:27|
SMILES:COC(=O)C12CC[C@H](C1C1CCC3[C@@]4(C)C\C(=C/c5ccc(Br)cc5)C(=O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2)C(C)=C |@@:27|

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