Name: Heneicomycin
Rating: 5 (10 reviews)

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类似物检索

HIT ID:HIT212712039
Cas No:66170-37-4
常用名:Heneicomycin
别名:A-21A, A21A, A 21A
IUPAC:(2S)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]butanamide
IUPAC:(2S)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]butanamide
InChI key:VKGDSUWMXCVJEA-HYJCFLTESA-N

分子式:C44H62N2O11
分子量:794.983
氢键供体数 (HBD):6
氢键受体数 (HBA):11
LogP:4.3982024
SMILES:CC[C@H](C(=O)NC\C=C\C=C(/C)[C@@H](OC)[C@@H](C)[C@@H]1O[C@H](\C=C\C=C\C=C(/C)C(=O)c2c(O)ccn(C)c2=O)[C@H](O)[C@@H]1O)[C@]1(O)C[C@H](O)C(C)(C)[C@@H](O1)\C=C\C=C/C
SMILES:CC[C@H](C(=O)NC\C=C\C=C(/C)[C@@H](OC)[C@@H](C)[C@@H]1O[C@H](\C=C\C=C\C=C(/C)C(=O)c2c(O)ccn(C)c2=O)[C@H](O)[C@@H]1O)[C@]1(O)C[C@H](O)C(C)(C)[C@@H](O1)\C=C\C=C/C

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