(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,10R,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}oxane-2-carboxylic acid

• ChemBase编号: 174956
• 分子式: C24H34O8
• 平均质量: 450.52196
• 单一同位素质量: 450.22536805
• SMILES: C1C(=O)C=C2[C@H](C1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O)O)O)C
• Canonical SMILES: O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)C
• InChI: InChI=1S/C24H34O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h10,13-21,23,26-28H,2-9H2,1H3,(H,29,30)/t13-,14+,15+,16-,17-,18-,19-,20+,21-,23+,24-/m0/s1
• InChIKey: ISBYSZZUCBXGIH-BWMLPLRISA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,10R,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}oxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,10R,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}oxane-2-carboxylic acid
• 别名: (17β)-3-Oxoestr-4-en-17-yl β-D-Glucopyranosiduronic Acid; Nandrolone β-D-Glucuronide

登记号

• CAS号: 131749-24-1
• PubChem SID: 164230866
• PubChem CID: 20598907

理论计算性质

• Acid pKa: 3.6274605
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.2540454
• LogD (pH = 7.4): -1.7184501
• Log P: 1.6148151
• 摩尔折射率: 112.2354 cm^3
• 极化性: 45.004173 Å^3
• 极化表面积: 133.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - N315030

Metabolite of Nandrolone (N315000)

参考文献

• Hoogenboom, L., et al.: Drug Metab. Disposition, 18, 999 (1990)
• Hintikka, L., et al.: Steroids, 73, 257 (1990)