Name: Eesperamicin A1
Rating: 5 (10 reviews)

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HIT ID:HIT214324222
Cas No:99674-26-7
常用名:Eesperamicin A1
别名:Eesperamicin A1
IUPAC:(2S,3R,4S,6S)-3-hydroxy-6-{[(2S,5E,9R,10S)-9-hydroxy-2-{[(2R,3R,4S,5S,6R)-4-hydroxy-5-({[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}amino)-3-{[(2S,4S,5S)-4-methoxy-5-[(propan-2-yl)amino]oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-12-[(methoxycarbonyl)amino]-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-2-methyloxan-4-yl 4,5-dimethoxy-2-(2-methoxyprop-2-enamido)benzoate
IUPAC:(2S,3R,4S,6S)-3-hydroxy-6-{[(2S,5E,9R,10S)-9-hydroxy-2-{[(2R,3R,4S,5S,6R)-4-hydroxy-5-({[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}amino)-3-{[(2S,4S,5S)-4-methoxy-5-[(propan-2-yl)amino]oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-12-[(methoxycarbonyl)amino]-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-2-methyloxan-4-yl 4,5-dimethoxy-2-(2-methoxyprop-2-enamido)benzoate
InChI key:LJQQFQHBKUKHIS-PYSDBOCLSA-N

分子式:C59H80N4O22S4
分子量:1325.54
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CO[C@H]1C[C@H](O[C@H]2[C@H](O[C@H]3C#C\C=C\C#C[C@]4(O)[C@H](O[C@H]5C[C@H](OC(=O)c6cc(OC)c(OC)cc6NC(=O)C(=C)OC)[C@H](O)[C@H](C)O5)C(=O)C(NC(=O)OC)=C3C4=CCSSSC)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC)[C@@H](C)O3)[C@@H]2O)OC[C@@H]1NC(C)C |t:12,57|
SMILES:CO[C@H]1C[C@H](O[C@H]2[C@H](O[C@H]3C#C\C=C\C#C[C@]4(O)[C@H](O[C@H]5C[C@H](OC(=O)c6cc(OC)c(OC)cc6NC(=O)C(=C)OC)[C@H](O)[C@H](C)O5)C(=O)C(NC(=O)OC)=C3C4=CCSSSC)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC)[C@@H](C)O3)[C@@H]2O)OC[C@@H]1NC(C)C |t:12,57|

Esperamicin A1, an exceedingly potent antitumor antibiotic, is derived from Actinomadura verrucosospora cultures. This compound plays a crucial role in antitumor research.

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