(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-decahydronaphthalene-1-carboxylate

• ChemBase编号: 304079
• 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@@H](C(=C)CC2)CCC1=CCOC1=O)C)(C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C
• Canonical SMILES: OC[C@H]1O[C@@H](OC(=O)[C@]2(C)CCC[C@@]3([C@@H]2CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C26H38O9/c1-14-5-8-18-25(2,16(14)7-6-15-9-12-33-22(15)31)10-4-11-26(18,3)24(32)35-23-21(30)20(29)19(28)17(13-27)34-23/h9,16-21,23,27-30H,1,4-8,10-13H2,2-3H3/t16-,17-,18+,19-,20+,21-,23+,25+,26-/m1/s1
• InChIKey: WWMGXPVENJOYMP-JXXQLXEWSA-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,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-decahydronaphthalene-1-carboxylate
• IUPAC传统名: (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-5H-furan-3-yl)ethyl]-hexahydro-2H-naphthalene-1-carboxylate
• 别名: ent-Labda-8(17),13-dien-16,15-olid- 19-oic acid glucosyl ester

登记号

• CAS号: 919120-78-8

理论计算性质

• Acid pKa: 12.195453
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 2.172432
• LogD (pH = 7.4): 2.172425
• Log P: 2.172432
• 摩尔折射率: 124.4272 cm^3
• 极化性: 50.03328 Å^3
• 极化表面积: 142.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder