Rhodonocardin B
HIT101669912
sdf文件结构编辑类似物检索
HIT ID: HIT101669912
Cas No: 110429-59-9
分子式: C31H36O18S
分子量: 728.67
常用名: Rhodonocardin B
氢键受体数 (HBA): 18
氢键供体数 (HBD): 12
LogP: -4.244
IUPAC: 5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy}-2,3,8,12b-tetrahydroxy-3-methyl-4a-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione
IUPAC: 5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy}-2,3,8,12b-tetrahydroxy-3-methyl-4a-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione
SMILES: CC1(O)CC2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3S)=CC3=C(C(=O)c4cccc(O)c4C3=O)C2(O)C(=O)C1O |c:31,t:33|
SMILES: CC1(O)CC2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3S)=CC3=C(C(=O)c4cccc(O)c4C3=O)C2(O)C(=O)C1O |c:31,t:33|
InChI key: GTNPVPDWWGQDMU-QMMNKCGOSA-N
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