(7R,8S,9R,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-(propan-2-yl)oxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

• ChemBase编号: 126017
• 分子式: C35H58O9
• 平均质量: 622.82962
• 单一同位素质量: 622.40808344
• SMILES: O[C@@]1(C[C@@H](O)[C@H](C)[C@H](O1)C(C)C)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C(=C/C(=C/[C@@H](C)[C@@H](O)[C@H](C)C/C(=C\C=C[C@@H]1OC)/C)/C)/OC
• Canonical SMILES: CO[C@H]1C=C/C=C(/C)\C[C@@H](C)[C@H](O)[C@@H](/C=C(/C=C(/C(=O)O[C@@H]1[C@H]([C@H]([C@@H]([C@@]1(O)C[C@@H](O)[C@@H]([C@H](O1)C(C)C)C)C)O)C)\OC)\C)C
• InChI: InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/t22-,23-,24+,25+,26+,27-,28+,30+,31-,32-,33-,35-/m1/s1
• InChIKey: XDHNQDDQEHDUTM-OULGEOPXSA-N

名称和登记号

名称

• IUPAC标准名: (7R,8S,9R,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-(propan-2-yl)oxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• IUPAC传统名: (7R,8S,9R,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• 别名: Bafilomycin

登记号

• CAS号: 88899-55-2
• PubChem SID: 162220360
• PubChem CID: 6436223; 71308159
• CHEMBL: 290814
• Chemspider ID: 10251049
• DrugBank ID: DB06733
• 维基百科标题: Bafilomycin

理论计算性质

• Acid pKa: 11.689453
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 5.0815225
• LogD (pH = 7.4): 5.0815005
• Log P: 5.081523
• 摩尔折射率: 174.5282 cm^3
• 极化性: 68.10323 Å^3
• 极化表面积: 134.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder