Name: Arvenin IV
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212525129
Cas No:69312-48-7
常用名:Arvenin IV
IUPAC:(1R,2R,3aS,3bS,8S,9aR,9bR,11aR)-1-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2-hydroxy-3a,6,6,9b,11a-pentamethyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione
IUPAC:(1R,2R,3aS,3bS,8S,9aR,9bR,11aR)-1-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2-hydroxy-3a,6,6,9b,11a-pentamethyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione
InChI key:NWOBCRRKTPFKMK-DZVMZPAQSA-N

分子式:C36H56O12
分子量:680.832
氢键供体数 (HBD):7
氢键受体数 (HBA):12
LogP:0.767
SMILES:[H][C@@]1([C@H](O)C[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)[C@@](C)(O)C(=O)CCC(C)(C)O |c:10,@:30|
SMILES:[H][C@@]1([C@H](O)C[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)[C@@](C)(O)C(=O)CCC(C)(C)O |c:10,@:30|

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