(2S,3R,4R,5R,6S)-2-({2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-decahydronaphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol

• ChemBase编号: 305830
• 分子式: C21H38O6
• 平均质量: 386.52282
• 单一同位素质量: 386.26683894
• SMILES: C1C[C@@]([C@H]2[C@](C1)(CC[C@H](C2)C(C)(C)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)C)(C)O
• Canonical SMILES: C[C@@H]1O[C@@H](OC([C@@H]2CC[C@@]3([C@@H](C2)[C@](C)(O)CCC3)C)(C)C)[C@@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C21H38O6/c1-12-15(22)16(23)17(24)18(26-12)27-19(2,3)13-7-10-20(4)8-6-9-21(5,25)14(20)11-13/h12-18,22-25H,6-11H2,1-5H3/t12-,13+,14+,15-,16+,17+,18-,20+,21+/m0/s1
• InChIKey: HUSBLOAZNQURFJ-YOYCCLINSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5R,6S)-2-({2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-decahydronaphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol
• IUPAC传统名: (2S,3R,4R,5R,6S)-2-({2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol
• 别名: Cryptomeridiol 11-rhamnoside

登记号

• CAS号: 349112-30-7

理论计算性质

• Acid pKa: 12.223968
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.8402404
• LogD (pH = 7.4): 1.8402343
• Log P: 1.8402408
• 摩尔折射率: 101.1357 cm^3
• 极化性: 41.1242 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

分子性质

理化性质

• 外观: Powder