Name: Deoxy-bigchap
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212094777
Cas No:86303-23-3
常用名:Deoxy-bigchap
IUPAC:(2R,3S,4R,5R)-N-{3-[(4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-N-{3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamido]propyl}pentanamido]propyl}-2,3,4,5,6-pentahydroxyhexanamide
IUPAC:(2R,3S,4R,5R)-N-{3-[(4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-N-{3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamido]propyl}pentanamido]propyl}-2,3,4,5,6-pentahydroxyhexanamide
InChI key:OJSUWTDDXLCUFR-HGZMBBKESA-N

分子式:C42H75N3O15
分子量:862.068
氢键供体数 (HBD):14
氢键受体数 (HBA):15
LogP:-4.777483354666664
SMILES:C[C@H](CCC(=O)N(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SMILES:C[C@H](CCC(=O)N(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

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