(3aR,4aS,8aR,9aR)-8a-methyl-3-{[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl}-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 182120
• 分子式: C22H37NO7
• 平均质量: 427.53168
• 单一同位素质量: 427.25700253
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN(CC(C(C(C(O)CO)O)O)O)C
• Canonical SMILES: OCC(C(C(C(CN(CC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C)C)O)O)O)O
• InChI: InChI=1S/C22H37NO7/c1-12-5-4-6-22(2)8-18-13(7-15(12)22)14(21(29)30-18)9-23(3)10-16(25)19(27)20(28)17(26)11-24/h13-20,24-28H,1,4-11H2,2-3H3/t13-,14?,15+,16?,17?,18-,19?,20?,22-/m1/s1
• InChIKey: OLTZZXRGVSYTGW-PWLIJCTESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4aS,8aR,9aR)-8a-methyl-3-{[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl}-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,4aS,8aR,9aR)-8a-methyl-3-{[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl}-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164238030
• PubChem CID: 16395361

理论计算性质

• Acid pKa: 12.648773
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -3.5702567
• LogD (pH = 7.4): -1.8559753
• Log P: -0.56714576
• 摩尔折射率: 110.0378 cm^3
• 极化性: 44.282085 Å^3
• 极化表面积: 130.69 Å^2
• 可自由旋转的化学键: 8
• 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