Aclacinomycin A hydrochloride
HIT212666910
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HIT ID: HIT212666910
Cas No: 75443-99-1
分子式: C42H54ClNO15
分子量: 848.34
常用名: Aclacinomycin A hydrochloride
氢键受体数 (HBA): 15
氢键供体数 (HBD): 4
LogP: 3.9750943
IUPAC: methyl (1R,2R,4S)-4-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate hydrochloride
IUPAC: methyl (1R,2R,4S)-4-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate hydrochloride
SMILES: Cl.[H][C@@]1(CCC(=O)[C@H](C)O1)O[C@H]1[C@@H](O)C[C@]([H])(O[C@@H]2[C@H](C)O[C@]([H])(C[C@@H]2N(C)C)O[C@H]2C[C@](O)(CC)[C@H](C(=O)OC)c3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)O[C@H]1C
SMILES: Cl.[H][C@@]1(CCC(=O)[C@H](C)O1)O[C@H]1[C@@H](O)C[C@]([H])(O[C@@H]2[C@H](C)O[C@]([H])(C[C@@H]2N(C)C)O[C@H]2C[C@](O)(CC)[C@H](C(=O)OC)c3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)O[C@H]1C
InChI key: KUSMIBXCRZTVML-PCCPLWKKSA-N
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