(3aR,4S,4aS,5S,7S,8R,9aS)-7-(acetyloxy)-5-hydroxy-4a,8-dimethyl-2-oxo-3-(pyrrolidin-1-ylmethyl)-dodecahydroazuleno[6,5-b]furan-4-yl acetate

• ChemBase编号: 181180
• 分子式: C23H35NO7
• 平均质量: 437.5265
• 单一同位素质量: 437.24135247
• SMILES: [C@@]12([C@H]([C@@H]3C(C(=O)O[C@H]3C[C@H](C1[C@H](C[C@@H]2O)OC(=O)C)C)CN1CCCC1)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1[C@H]2[C@H](C[C@H](C3[C@@]1(C)[C@@H](O)C[C@@H]3OC(=O)C)C)OC(=O)C2CN1CCCC1
• InChI: InChI=1S/C23H35NO7/c1-12-9-16-19(15(22(28)31-16)11-24-7-5-6-8-24)21(30-14(3)26)23(4)18(27)10-17(20(12)23)29-13(2)25/h12,15-21,27H,5-11H2,1-4H3/t12-,15?,16+,17+,18+,19-,20?,21+,23-/m1/s1
• InChIKey: MOYOJTXMWPQGBG-BYLSYGAVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4S,4aS,5S,7S,8R,9aS)-7-(acetyloxy)-5-hydroxy-4a,8-dimethyl-2-oxo-3-(pyrrolidin-1-ylmethyl)-dodecahydroazuleno[6,5-b]furan-4-yl acetate
• IUPAC传统名: (3aR,4S,4aS,5S,7S,8R,9aS)-7-(acetyloxy)-5-hydroxy-4a,8-dimethyl-2-oxo-3-(pyrrolidin-1-ylmethyl)-decahydroazuleno[6,5-b]furan-4-yl acetate

登记号

• PubChem SID: 164237090
• PubChem CID: 16395144

理论计算性质

• Acid pKa: 14.531762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.848567
• LogD (pH = 7.4): -1.4231932
• Log P: 0.4783659
• 摩尔折射率: 110.4431 cm^3
• 极化性: 44.704094 Å^3
• 极化表面积: 102.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds