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

• ChemBase编号: 209616
• 分子式: C25H39NO7
• 平均质量: 465.57966
• 单一同位素质量: 465.27265259
• 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)CN1CCCCCC1)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2CN2CCCCCC2)C[C@H](C2[C@@]1(C)[C@@H](O)C[C@@H]2OC(=O)C)C
• InChI: InChI=1S/C25H39NO7/c1-14-11-18-21(17(24(30)33-18)13-26-9-7-5-6-8-10-26)23(32-16(3)28)25(4)20(29)12-19(22(14)25)31-15(2)27/h14,17-23,29H,5-13H2,1-4H3/t14-,17?,18+,19+,20+,21-,22?,23+,25-/m1/s1
• InChIKey: NBSGWPHGOSGHFG-INEOUFOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265526
• PubChem CID: 16402869

理论计算性质

• Acid pKa: 14.531765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.046005
• LogD (pH = 7.4): -0.8616331
• Log P: 1.3675032
• 摩尔折射率: 119.6451 cm^3
• 极化性: 48.367466 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