Spongipregnoloside A
HIT212525016
sdf文件结构编辑类似物检索
HIT ID: HIT212525016
Cas No: 552297-97-9
分子式: C33H50O11
分子量: 622.752
常用名: Spongipregnoloside A
氢键受体数 (HBA): 11
氢键供体数 (HBD): 6
LogP: 0.937
IUPAC: 1-[(7S,9aR,11aS)-7-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethan-1-one
IUPAC: 1-[(7S,9aR,11aS)-7-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethan-1-one
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(CC=C5C(C)=O)C4CC=C3C2)[C@H](O)[C@H](O)[C@H]1O |c:29,38|
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(CC=C5C(C)=O)C4CC=C3C2)[C@H](O)[C@H](O)[C@H]1O |c:29,38|
InChI key: BXARCUHDNQOUJG-GTVKIRBPSA-N
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