(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid

• ChemBase编号: 130473
• 分子式: C47H75NO17
• 平均质量: 926.0949
• 单一同位素质量: 925.50349995
• SMILES: C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](C[C@H]([C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@H](C)[C@H](C)[C@@H]1O)O)O)O)O)O)(O)O2)O)C(=O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](C)O1)O)N)O
• Canonical SMILES: O[C@@H]1CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@@H](O2)C[C@H](/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@@H]([C@H]([C@H]([C@H](OC(=O)C[C@@H](C[C@@H](C1)O)O)C)C)O)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)N)O)C(=O)O
• InChI: InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38?,40+,41-,42+,43+,44-,46-,47+/m0/s1
• InChIKey: VQOXZBDYSJBXMA-ASOQXYPKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid
• IUPAC传统名: nystatin A1
• 商标名: Mycostatin, Nilstat
• 别名: Nystatin

登记号

• CAS号: 1400-61-9
• PubChem SID: 162224752
• PubChem CID: 11286230; 14960
• CHEBI ID: 473992
• ATC码: D01AA01; G01AA01; A07AA02
• CHEMBL: 229383
• Chemspider ID: 23078586
• DrugBank ID: DB00646
• KEGG ID: D00202
• 美国药典/FDA物质标识码: BDF1O1C72E
• 维基百科标题: Nystatin
• Medline Plus: a682758

理论计算性质

• Acid pKa: 3.611593
• 质子受体: 17
• 质子供体: 12
• LogD (pH = 5.5): -1.9412671
• LogD (pH = 7.4): -1.9444739
• Log P: -1.9383262
• 摩尔折射率: 243.5539 cm^3
• 极化性: 94.91027 Å^3
• 极化表面积: 319.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

药理学性质

• 给药途径: topical & oral (but not absorbed)
• 生物利用度: 0% on oral ingestion