ethyl 2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-9-(formyloxy)-5-hydroxy-2,15-dimethyl(4,4,5,6,6-2H5)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]acetate

• ChemBase编号: 169429
• 分子式: C29H47NO6
• 平均质量: 505.68658
• 单一同位素质量: 505.34033823
• SMILES: C1[C@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H]([C@@H](C2)OC=O)[C@H]2[C@](CC1)([C@H](CC2)[C@@H](CCC(=O)NCC(=O)OCC)C)C)C)O
• Canonical SMILES: O=CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@@]1(C)CC2)[C@@H](CCC(=O)NCC(=O)OCC)C)C
• InChI: InChI=1S/C29H47NO6/c1-5-35-26(34)16-30-25(33)9-6-18(2)21-7-8-22-27-23(11-13-29(21,22)4)28(3)12-10-20(32)14-19(28)15-24(27)36-17-31/h17-24,27,32H,5-16H2,1-4H3,(H,30,33)/t18-,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1
• InChIKey: CMQUKLSCYKPOHJ-RIVYKNMTSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-9-(formyloxy)-5-hydroxy-2,15-dimethyl(4,4,5,6,6-^2H₅)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido]acetate
• IUPAC传统名: ethyl 2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-9-(formyloxy)-5-hydroxy-2,15-dimethyl(4,4,5,6,6-^2H₅)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido]acetate
• 别名: N-[(3α,5β,7α)-7-(Formyloxy)-3-hydroxy-24-oxocholan-24-yl]-glycine Ethyl Ester; 7-Formyloxy Glycochenodeoxycholic Acid-d5 Ethyl Ester

登记号

• PubChem SID: 162263561
• PubChem CID: 71316961

理论计算性质

• Acid pKa: 12.8352165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5031507
• LogD (pH = 7.4): 3.5031495
• Log P: 3.503151
• 摩尔折射率: 136.256 cm^3
• 极化性: 54.60863 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - F700932

Glycochenodeoxycholic Acid-d5 (G641257) derivative.