Information card for entry 1546460

Structure parameters

• Common name: kerriipregnane B 3-O-Î^2^-D-diginopyranoside acetate
• Formula: C31 H46 O10
• Calculated formula: C31 H46 O10
• SMILES: O(C(=O)[C@@H]1[C@]2(C)C(=CC[C@H]1C(=O)CC[C@H]1[C@@H](OC(=O)[C@@H]1C)C)C[C@@H](O[C@@H]1O[C@@H]([C@H](OC(=O)C)[C@H](OC)C1)C)CC2)C
• Title of publication: Anti-inflammatory 12,20-Epoxypregnane and 11,12-seco-Pregnane Glycosides from the Stems of Hoya kerrii.
• Authors of publication: Seeka, Chonticha; Prabpai, Samran; Kongsaeree, Palangpon; Tewtrakul, Supinya; Lhinhatrakool, Thitima; Sutthivaiyakit, Somyote
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 6
• Pages of publication: 1714 - 1724
• a: 27.622 ± 0.0004 Å
• b: 19.968 ± 0.0001 Å
• c: 5.699 ± 0.0005 Å
• α: 90°
• β: 90 ± 0.001°
• γ: 90°
• Cell volume: 3143.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No