sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylate

• ChemBase编号: 133027
• 分子式: C24H29NaO8
• 平均质量: 468.47203
• 单一同位素质量: 468.17601217
• SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O.[Na+]
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@H](Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CCC3=O)C)O[C@@H]([C@H]1O)C(=O)[O-].[Na+]
• InChI: InChI=1S/C24H30O8.Na/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30;/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30);/q;+1/p-1/t14-,15-,16+,18+,19+,20-,21+,23-,24+;/m1./s1
• InChIKey: PBULYLQKWDXDFZ-QHIGSJCSSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylate
• IUPAC传统名: sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylate
• 别名: 17-Oxoestra-1,3,5(10)-trien-3-yl β-D-Glucopyranosiduronic Acid Sodium; Estrone β-Glucuronide Sodium; Estrone 3-Glucuronide Sodium; Estrone Glucosiduronate Sodium; Estrone Glucuronide Sodium; Estrone Monoglucuronide Sodium; Sodium Estrone Glucuronide; Estrone β-D-Glucuronide Sodium Salt; 1,3,5(10)-Estratrien-17-one 3-glucuronide sodium salt; Estrone 3-(β-D-glucuronide) sodium salt

登记号

• CAS号: 15087-01-1
• MDL号: MFCD00271561
• Beilstein号: 6043458
• PubChem SID: 24894430; 162227304
• PubChem CID: 23679075

理论计算性质

• Acid pKa: 3.3003154
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.17867953
• LogD (pH = 7.4): -1.0648052
• Log P: 2.3612354
• 摩尔折射率: 121.9313 cm^3
• 极化性: 44.223984 Å^3
• 极化表面积: 136.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble20 mg/mL, clear, colorless; Methanol
• 外观: White Solid
• 熔点: 286-290°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥99.0% (HPLC)
• Empirical Formula (Hill Notation): C24H29NaO8

详细说明

Toronto Research Chemicals - E889055

A metabolite of 17β -Estradiol (E888000).

参考文献

• Cekan, S., et al.: J. Steroid Biochem., 27, 95 (1989)
• Martin, R., et al.: Clin. Chem., 46, 100 (1989)
• Blackwell, L., et al.: Steroids, 68, 465 (2003)