Name: Astragenol
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT213890919
Cas No:86541-79-9
常用名:Astragenol
IUPAC:(2S,3aS,3bS,5S,5aR,7S,9aS,11aR)-5a-({[(2S,3aS,3bS,5S,5aR,7S,9aS,11aR)-2,5,7-trihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,9a,11a-tetramethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-6-yl]methyl}hydrogenio)-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthrene-2,5,7-triol
IUPAC:(2S,3aS,3bS,5S,5aR,7S,9aS,11aR)-5a-({[(2S,3aS,3bS,5S,5aR,7S,9aS,11aR)-2,5,7-trihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,9a,11a-tetramethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-6-yl]methyl}hydrogenio)-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthrene-2,5,7-triol
InChI key:GQUSONBKIBPVLA-ALVFAJMSSA-N

分子式:C60H99O10
分子量:980.442
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12C[C@H](O)[C@@]3([H])C(C)(C[H][C@@]45[C@@H](O)C[C@]6([H])C(=CC[C@]7(C)C([C@@H](O)C[C@@]67C)[C@@]6(C)CC[C@H](O6)C(C)(C)O)[C@@]4(C)CC[C@H](O)C5(C)C)[C@@H](O)CC[C@]3(C)C1=CC[C@]1(C)C([C@@H](O)C[C@@]21C)[C@@]1(C)CC[C@H](O1)C(C)(C)O |c:17,60|
SMILES:[H][C@@]12C[C@H](O)[C@@]3([H])C(C)(C[H][C@@]45[C@@H](O)C[C@]6([H])C(=CC[C@]7(C)C([C@@H](O)C[C@@]67C)[C@@]6(C)CC[C@H](O6)C(C)(C)O)[C@@]4(C)CC[C@H](O)C5(C)C)[C@@H](O)CC[C@]3(C)C1=CC[C@]1(C)C([C@@H](O)C[C@@]21C)[C@@]1(C)CC[C@H](O1)C(C)(C)O |c:17,60|

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