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

• ChemBase编号: 305083
• 分子式: C26H38O10
• 平均质量: 510.57392
• 单一同位素质量: 510.24649742
• SMILES: C1C[C@]([C@@H]2[C@@](C1)([C@]1([C@]3(C[C@H]2O)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]2[C@H](O)C[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/C26H38O10/c1-12-13-5-8-26(34)24(3)7-4-6-23(2,19(24)14(28)10-25(26,9-13)20(12)32)22(33)36-21-18(31)17(30)16(29)15(11-27)35-21/h13-19,21,27-31,34H,1,4-11H2,2-3H3/t13?,14-,15-,16-,17+,18-,19-,21+,23-,24-,25-,26-/m1/s1
• InChIKey: NRUSGLWZCNYPPQ-RCNVYNDLSA-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 (1S,3R,4S,5R,9R,10R)-3,10-dihydroxy-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 (1S,3R,4S,5R,9R,10R)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylate
• 别名: ent-6,9-Dihydroxy-15-oxokaur-16-en -19-oic acid β-D-glucopyranosyl ester

登记号

• CAS号: 81263-98-1

理论计算性质

• Acid pKa: 12.185233
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): 0.07225648
• LogD (pH = 7.4): 0.07224946
• Log P: 0.07225657
• 摩尔折射率: 123.5064 cm^3
• 极化性: 50.171875 Å^3
• 极化表面积: 173.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder