Name: Phenelfamycin E
Rating: 5 (10 reviews)

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HIT ID:HIT212039062
Cas No:114451-31-9
常用名:Phenelfamycin E
IUPAC:(2E,4E,6E)-7-[(2S,3S,5R)-5-[(2S,3S,4E,6E)-8-[(2S)-2-[(2R,3R,4R,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]-3-[(2-phenylacetyl)oxy]oxan-2-yl]-3-{[(2R,4S,5R,6S)-5-{[(2R,4R,5S,6S)-5-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}propanamido]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid
IUPAC:(2E,4E,6E)-7-[(2S,3S,5R)-5-[(2S,3S,4E,6E)-8-[(2S)-2-[(2R,3R,4R,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]-3-[(2-phenylacetyl)oxy]oxan-2-yl]-3-{[(2R,4S,5R,6S)-5-{[(2R,4R,5S,6S)-5-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}propanamido]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid
InChI key:UDVVGDCMWCVRCO-WOPDTIQPSA-N

分子式:C65H95NO21
分子量:1226.461
氢键供体数 (HBD):6
氢键受体数 (HBA):20
LogP:6.820212
SMILES:[H][C@@](CO[C@@]1([H])C[C@H](OC)[C@H](O[C@]2([H])C[C@@H](OC)[C@@H](O[C@@]3([H])C[C@H](OC)[C@H](O)[C@H](C)O3)[C@H](C)O2)[C@H](C)O1)(C(=O)NC\C=C\C=C(/C)[C@@H](OC)[C@@H](C)[C@@]1([H])C[C@H](O)[C@@]([H])(O1)\C=C\C=C\C=C\C(O)=O)[C@@]1(O)O[C@@H](\C=C\C=C/C)C(C)(C)[C@@H](O)[C@H]1OC(=O)Cc1ccccc1
SMILES:[H][C@@](CO[C@@]1([H])C[C@H](OC)[C@H](O[C@]2([H])C[C@@H](OC)[C@@H](O[C@@]3([H])C[C@H](OC)[C@H](O)[C@H](C)O3)[C@H](C)O2)[C@H](C)O1)(C(=O)NC\C=C\C=C(/C)[C@@H](OC)[C@@H](C)[C@@]1([H])C[C@H](O)[C@@]([H])(O1)\C=C\C=C\C=C\C(O)=O)[C@@]1(O)O[C@@H](\C=C\C=C/C)C(C)(C)[C@@H](O)[C@H]1OC(=O)Cc1ccccc1

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