Information card for entry 1564530

Structure parameters

• Formula: C40 H59 N O5
• Calculated formula: C40 H59 N O5
• SMILES: O=C(O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@]1(CC[C@@]1([C@@H]2[C@H]([C@@H](O)C)CC1)C(=O)OCc1ccccc1)C)C)C)NC1CC1
• Title of publication: Identification of Betulinic Acid Derivatives as Potent TGR5 Agonists with Antidiabetic Effects via Humanized TGR5^H88Y Mutant Mice.
• Authors of publication: Yun, Ying; Zhang, Chenlu; Guo, Shimeng; Liang, Xiaoying; Lan, Yuan; Wang, Min; Zhuo, Ning; Yin, Jianpeng; Liu, Huanan; Gu, Min; Li, Jing; Xie, Xin; Nan, Fajun
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2021
• Journal volume: 64
• Journal issue: 16
• Pages of publication: 12181 - 12199
• a: 23.7717 ± 0.0008 Å
• b: 23.7717 ± 0.0008 Å
• c: 14.8492 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8391.2 ± 0.5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No