(2S,3R,4S,5R)-2-{[(3S,7R,9S,9aR)-5-hydroxy-3,6,9-trimethyl-7-(2-methylprop-1-en-1-yl)-2,3,7,8,9,9a-hexahydro-1H-phenalen-4-yl]oxy}oxane-3,4,5-triol

• ChemBase编号: 129164
• 分子式: C25H36O6
• 平均质量: 432.54974
• 单一同位素质量: 432.25118887
• SMILES: O[C@H]1[C@H](Oc2c3c4c(c(c2O)C)[C@@H](C=C(C)C)C[C@H](C)[C@H]4CC[C@@H]3C)OC[C@@H](O)[C@@H]1O
• Canonical SMILES: CC(=C[C@H]1C[C@H](C)[C@@H]2c3c1c(C)c(O)c(c3[C@H](CC2)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C
• InChI: InChI=1S/C25H36O6/c1-11(2)8-15-9-13(4)16-7-6-12(3)18-20(16)19(15)14(5)21(27)24(18)31-25-23(29)22(28)17(26)10-30-25/h8,12-13,15-17,22-23,25-29H,6-7,9-10H2,1-5H3/t12-,13-,15-,16+,17+,22-,23+,25-/m0/s1
• InChIKey: DBGVVIGAVAIWRU-GYGPFBJXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5R)-2-{[(3S,7R,9S,9aR)-5-hydroxy-3,6,9-trimethyl-7-(2-methylprop-1-en-1-yl)-2,3,7,8,9,9a-hexahydro-1H-phenalen-4-yl]oxy}oxane-3,4,5-triol
• IUPAC传统名: (2S,3R,4S,5R)-2-{[(4R,6S,6aR,9S)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-en-1-yl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy}oxane-3,4,5-triol
• 别名: Pseudopterosin A

登记号

• PubChem SID: 162223461
• PubChem CID: 11732783
• 维基百科标题: Pseudopterosin_A

理论计算性质

• Acid pKa: 10.460815
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 4.1069703
• LogD (pH = 7.4): 4.1066
• Log P: 4.106975
• 摩尔折射率: 119.3601 cm^3
• 极化性: 46.502064 Å^3
• 极化表面积: 99.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true