E-982
HIT212670675
sdf文件结构编辑类似物检索
HIT ID: HIT212670675
Cas No: 858102-78-0
分子式: C25H31NO6S
分子量: 473.58
常用名: E-982
氢键受体数 (HBA): 5
氢键供体数 (HBD): 2
LogP: 2.9521406
IUPAC: 2,5-dioxopyrrolidin-1-yl 3-{[(1S,3aS,3bR,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl]sulfanyl}propanoate
IUPAC: 2,5-dioxopyrrolidin-1-yl 3-{[(1S,3aS,3bR,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl]sulfanyl}propanoate
SMILES: [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC(SCCC(=O)ON3C(=O)CCC3=O)[C@@]21[H]
SMILES: [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC(SCCC(=O)ON3C(=O)CCC3=O)[C@@]21[H]
InChI key: KUHPCTPVWHBMRF-BVUARCABSA-N
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