2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido](1-13C)acetic acid hydrate

• ChemBase编号: 138389
• 分子式: C26H45NO7
• 平均质量: 484.63065484
• 单一同位素质量: 484.32295762
• SMILES: C[C@H](CCC(=O)NC[13C](=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]1[C@H]2[C@@H](C[C@H]2[C@@]1(CC[C@H](C2)O)C)O)O)C.O
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NC[13C](=O)O)C)C)O)C.O
• InChI: InChI=1S/C26H43NO6.H2O/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);1H2/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-;/m1./s1/i23+1
• InChIKey: WDKPRHOCWKLQPK-TXDHSPGBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido](1-^1^3C)acetic acid hydrate
• IUPAC传统名: [(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido](^1^3C)acetic acid hydrate
• 别名: 甘氨胆酸-(甘氨酸-1-13C) 一水合物; Glycocholic acid-(glycyl-1-13C) monohydrate

登记号

• CAS号: 64431-95-4
• MDL号: MFCD00167404
• PubChem SID: 162232645; 24860489
• PubChem CID: 16212150

理论计算性质

• Acid pKa: 3.773337
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -0.35080916
• LogD (pH = 7.4): -1.8972445
• Log P: 1.3772112
• 摩尔折射率: 123.5928 cm^3
• 极化性: 49.32588 Å^3
• 极化表面积: 127.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 135-140 °C(lit.)
• 质量偏移: M+1

安全信息

• 德国WGK号: 3

产品相关信息

• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 484.66 by atom % calculation
• Empirical Formula (Hill Notation): 13CC25H43NO6 · H2O

详细说明

Sigma Aldrich - 337609

包装
25, 100 mg in glass bottle
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.
Application
用于回肠功能障碍诊断中的 13CO2 呼吸测试的底物。1