(2S,3S,4S,5R,6S)-6-{[(3R)-3-[(1S,2S,5S,7R,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyl(4,4,5,6-2H4)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]butanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase编号: 175732
• 分子式: C29H46O10
• 平均质量: 554.66954
• 单一同位素质量: 554.30909767
• SMILES: C1C[C@H](C[C@@H]2[C@]1([C@@H]1[C@@H]([C@H](C2)O)[C@H]2[C@](CC1)([C@H](CC2)[C@@H](CC(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)C(=O)O)C)C)C)O
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C)O)C
• InChI: InChI=1S/C29H46O10/c1-13(10-20(32)38-27-24(35)22(33)23(34)25(39-27)26(36)37)16-4-5-17-21-18(7-9-29(16,17)3)28(2)8-6-15(30)11-14(28)12-19(21)31/h13-19,21-25,27,30-31,33-35H,4-12H2,1-3H3,(H,36,37)/t13-,14+,15-,16-,17+,18+,19+,21+,22+,23+,24-,25+,27-,28+,29-/m1/s1
• InChIKey: IRFCJQUCPZDRDA-JQEIASQISA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-6-{[(3R)-3-[(1S,2S,5S,7R,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyl(4,4,5,6-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]butanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-6-{[(3R)-3-[(1S,2S,5S,7R,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyl(4,4,5,6-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]butanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
• 别名: (3α,5β,7β)-3,7-Dihydroxy-24-norcholan-23-oic Acid-d5 1-O-Acyl-β-D-glucuronide; 24-Nor Ursodeoxycholic Acid-d5 1-O-Acyl-β-D-glucuronide; 24-Nor Ursodeoxycholic Acid-d5 (major) Acyl-β-D-glucuronide

登记号

• PubChem SID: 164231642
• PubChem CID: 71751258

理论计算性质

• Acid pKa: 3.3315814
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -0.8319572
• LogD (pH = 7.4): -2.0982945
• Log P: 1.3209434
• 摩尔折射率: 136.9714 cm^3
• 极化性: 55.7283 Å^3
• 极化表面积: 173.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid
• 熔点: 174-178°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - N865312

Labelled 24-Norursodeoxycholic Acid (N865300) metabolite.