(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](1-13C)pentanoic acid

• ChemBase编号: 136050
• 分子式: C24H40O5
• 平均质量: 409.56405484
• 单一同位素质量: 409.29092922
• SMILES: C[C@H](CC[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
• 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](CC[13C](=O)O)C)C)O)C
• InChI: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/i21+1
• InChIKey: BHQCQFFYRZLCQQ-HFINQHRVSA-N

名称和登记号

名称

• IUPAC标准名: (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](1-^1^3C)pentanoic acid
• 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](1-^1^3C)pentanoic acid
• 别名: 胆酸-24-13C; Cholic-24-13C acid

登记号

• MDL号: MFCD00190289
• PubChem SID: 162230321
• PubChem CID: 66995592

理论计算性质

• Acid pKa: 4.4750123
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.4196734
• LogD (pH = 7.4): -0.346591
• Log P: 2.4824944
• 摩尔折射率: 110.7893 cm^3
• 极化性: 44.403893 Å^3
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 200-201 °C(lit.)
• 质量偏移: M+1

安全信息

• 德国WGK号: 2

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 409.59 by atom % calculation
• Empirical Formula (Hill Notation): 13CC23H40O5

详细说明

Sigma Aldrich - 605883

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.