(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy}oxane-2-carboxylic acid

• ChemBase编号: 128455
• 分子式: C23H27NO9
• 平均质量: 461.46178
• 单一同位素质量: 461.16858145
• SMILES: O=C(O)[C@H]1O[C@@H](O[C@H]2C=C[C@@H]3[C@@]45c6c(ccc(O)c6O[C@@H]24)C[C@H]3N(C)CC5)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O
• InChI: InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22+,23-/m0/s1
• InChIKey: GNJCUHZOSOYIEC-GAROZEBRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,15-tetraen-14-yl]oxy}oxane-2-carboxylic acid
• IUPAC传统名: morphine-6-glucuronide
• 别名: M6G; Morphine-6-glucuronide

登记号

• CAS号: 20290-10-2
• PubChem SID: 162222762
• PubChem CID: 5360621
• CHEMBL: 1330
• Chemspider ID: 4514548
• 医学主题词(MeSH): Morphine-6-glucuronide
• 维基百科标题: Morphine-6-glucuronide

理论计算性质

• Acid pKa: 2.874723
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -2.9851973
• LogD (pH = 7.4): -2.9913528
• Log P: -2.9848087
• 摩尔折射率: 112.4031 cm^3
• 极化性: 44.34656 Å^3
• 极化表面积: 149.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true