(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-{2-[4-hydroxy(1,2,3,4,5,6-13C6)phenyl]propan-2-yl}(1,2,3,4,5,6-13C6)phenoxy)oxane-2-carboxylic acid

• ChemBase编号: 136339
• 分子式: C21H24O8
• 平均质量: 416.32231806
• 单一同位素质量: 416.18737578
• SMILES: CC(C)([13c]1[13cH][13cH][13c]([13cH][13cH]1)O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
• Canonical SMILES: O[13c]1[13cH][13cH][13c]([13cH][13cH]1)C([13c]1[13cH][13cH][13c]([13cH][13cH]1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)C
• InChI: InChI=1S/C21H24O8/c1-21(2,11-3-7-13(22)8-4-11)12-5-9-14(10-6-12)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-10,15-18,20,22-25H,1-2H3,(H,26,27)/t15-,16-,17+,18-,20+/m0/s1/i3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1
• InChIKey: KHZOXXYQSBJDHB-CJVPVOHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-{2-[4-hydroxy(1,2,3,4,5,6-^1^3C₆)phenyl]propan-2-yl}(1,2,3,4,5,6-^1^3C₆)phenoxy)oxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-{2-[4-hydroxy(1,2,3,4,5,6-^1^3C₆)phenyl]propan-2-yl}(1,2,3,4,5,6-^1^3C₆)phenoxy)oxane-2-carboxylic acid
• 别名: Bisphenol A-(rings-13C12) mono-β-D-glucuronide

登记号

• MDL号: MFCD19105633
• PubChem SID: 162230609
• PubChem CID: 71309744

理论计算性质

• Acid pKa: 3.2542336
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -0.12902485
• LogD (pH = 7.4): -1.3391258
• Log P: 2.0971818
• 摩尔折射率: 111.2869 cm^3
• 极化性: 40.123863 Å^3
• 极化表面积: 136.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 质量偏移: M+12

产品相关信息

• 纯度: 95% (CP)
• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 416.20 by atom % calculation
• Empirical Formula (Hill Notation): 13C12C9H24O8

详细说明

Sigma Aldrich - 738409

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.