(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidin]-18-eneoxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

• ChemBase编号: 129569
• 分子式: C45H73NO15
• 平均质量: 868.05882
• 单一同位素质量: 867.49802064
• SMILES: O([C@H]1[C@H](O[C@@H]2CC3=CC[C@H]4[C@@H]5C[C@@H]6O[C@@]7(NC[C@H](C)CC7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]1O)[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
• InChIKey: MBWUSSKCCUMJHO-ZGXDEBHDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane-6,2'-piperidin]-18-eneoxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
• IUPAC传统名: solamargine
• 别名: Solamargin; δ-Solanigrine; Solamargine

登记号

• CAS号: 20311-51-7
• PubChem SID: 162223859
• PubChem CID: 73611
• CHEMBL: 443114
• Chemspider ID: 66278
• 维基百科标题: Solamargine

理论计算性质

• Acid pKa: 11.885939
• 质子受体: 16
• 质子供体: 9
• LogD (pH = 5.5): -1.7869244
• LogD (pH = 7.4): -0.7204055
• Log P: 1.3911905
• 摩尔折射率: 216.0993 cm^3
• 极化性: 88.34513 Å^3
• 极化表面积: 238.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false