Name: Precyasterone
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212664459
Cas No:27335-85-9
常用名:Precyasterone
IUPAC:(3S,4S,6R)-6-[(1R)-1-[(1S,3aS,5aR,7R,8S,9aR,9bR,11aR)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-1-hydroxyethyl]-4-[(1R)-1-hydroxyethyl]-3-methyloxan-2-one
IUPAC:(3S,4S,6R)-6-[(1R)-1-[(1S,3aS,5aR,7R,8S,9aR,9bR,11aR)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-1-hydroxyethyl]-4-[(1R)-1-hydroxyethyl]-3-methyloxan-2-one
InChI key:RPCTUYZLPGGPJD-YSEUJXISSA-N

分子式:C29H44O8
分子量:520.663
氢键供体数 (HBD):5
氢键受体数 (HBA):7
LogP:1.0260427
SMILES:C[C@@H](O)[C@H]1C[C@@H](OC(=O)[C@H]1C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C |t:20|
SMILES:C[C@@H](O)[C@H]1C[C@@H](OC(=O)[C@H]1C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C |t:20|

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