Name: Daturametelin I
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214315812
Cas No:904667-65-8
常用名:Daturametelin I
IUPAC:(6R)-6-[(1S)-1-[(1R,3aS,3bS,4S,9aR,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-9-oxo-1H,2H,3H,3aH,3bH,4H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethyl]-4-methyl-3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydro-2H-pyran-2-one
IUPAC:(6R)-6-[(1S)-1-[(1R,3aS,3bS,4S,9aR,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-9-oxo-1H,2H,3H,3aH,3bH,4H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethyl]-4-methyl-3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydro-2H-pyran-2-one
InChI key:ZKPXDCPRHDFPTL-UWOSJZGMSA-N

分子式:C34H48O10
分子量:616.748
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C=CCC(=O)[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@]1([H])CC(C)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1 |c:12,t:10,35|
SMILES:[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C=CCC(=O)[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@]1([H])CC(C)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1 |c:12,t:10,35|

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