(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9R,10R,13R)-10-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

• ChemBase编号: 304963
• 分子式: C26H38O9
• 平均质量: 494.57452
• 单一同位素质量: 494.2515828
• SMILES: C1C[C@]([C@@H]2[C@@](C1)([C@]1([C@]3(CC2)C(=O)C(=C)[C@@H](CC1)C3)O)C)(C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C
• Canonical SMILES: OC[C@H]1O[C@@H](OC(=O)[C@]2(C)CCC[C@@]3([C@@H]2CC[C@]24[C@@]3(O)CC[C@@H](C2)C(=C)C4=O)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C26H38O9/c1-13-14-5-10-26(33)24(3)8-4-7-23(2,16(24)6-9-25(26,11-14)20(13)31)22(32)35-21-19(30)18(29)17(28)15(12-27)34-21/h14-19,21,27-30,33H,1,4-12H2,2-3H3/t14?,15-,16-,17-,18+,19-,21+,23-,24-,25+,26-/m1/s1
• InChIKey: PKAGWWDWHSCPAS-KZOUZHHASA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9R,10R,13R)-10-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylate
• IUPAC传统名: (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9R,10R,13R)-10-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylate
• 别名: ent-9-Hydroxy-15-oxokaur-16-en- 19-oic acid β-D-glucopyranosyl ester

登记号

• CAS号: 81263-96-9

理论计算性质

• Acid pKa: 12.186376
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 1.3810213
• LogD (pH = 7.4): 1.3810142
• Log P: 1.3810214
• 摩尔折射率: 121.9139 cm^3
• 极化性: 49.50039 Å^3
• 极化表面积: 153.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder