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

• ChemBase编号: 193651
• 分子式: C23H35NO8
• 平均质量: 453.5259
• 单一同位素质量: 453.23626709
• SMILES: [C@]12([C@H]([C@@H]3C(C(=O)O[C@H]3C[C@H](C2[C@H](C[C@@H]1OC(=O)C)OC(=O)C)C)CN1CCOCC1)O)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@H](C2[C@]1(C)[C@@H](O)[C@H]1[C@H](C[C@H]2C)OC(=O)C1CN1CCOCC1)OC(=O)C
• InChI: InChI=1S/C23H35NO8/c1-12-9-16-19(15(22(28)32-16)11-24-5-7-29-8-6-24)21(27)23(4)18(31-14(3)26)10-17(20(12)23)30-13(2)25/h12,15-21,27H,5-11H2,1-4H3/t12-,15?,16+,17+,18+,19-,20?,21+,23-/m1/s1
• InChIKey: MAEVJUOTUONBDB-BYLSYGAVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249561
• PubChem CID: 16398154

理论计算性质

• Acid pKa: 14.287537
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4158244
• LogD (pH = 7.4): -0.23335806
• Log P: -0.14593203
• 摩尔折射率: 111.9766 cm^3
• 极化性: 45.437813 Å^3
• 极化表面积: 111.6 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