(2,3-dimethoxyphenyl)methanaminium (1S,2S,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carboxylate

• ChemBase编号: 208699
• 分子式: C32H45NO9
• 平均质量: 587.701
• 单一同位素质量: 587.30943203
• SMILES: [C@@]12([C@@](C[C@H](CC2)O)(CC[C@H]2[C@@]3([C@@]([C@@H](C4=CC(=O)OC4)CC3)(CC[C@H]12)C)O)O)C(=O)[O-].c1(c(C[NH3+])cccc1OC)OC
• Canonical SMILES: O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@]2([C@@]1(CC[C@@H](C2)O)C(=O)[O-])O)O.[NH3+]Cc1cccc(c1OC)OC
• InChI: InChI=1S/C23H32O7.C9H13NO2/c1-20-6-3-16-17(23(20,29)9-5-15(20)13-10-18(25)30-12-13)4-7-21(28)11-14(24)2-8-22(16,21)19(26)27;1-11-8-5-3-4-7(6-10)9(8)12-2/h10,14-17,24,28-29H,2-9,11-12H2,1H3,(H,26,27);3-5H,6,10H2,1-2H3/t14-,15+,16-,17+,20+,21-,22+,23-;/m0./s1
• InChIKey: DPEAKZXRXXSWOD-SLBIKWGWSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dimethoxyphenyl)methanaminium (1S,2S,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carboxylate
• IUPAC传统名: (2,3-dimethoxyphenyl)methanaminium (1S,2S,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carboxylate

登记号

• PubChem SID: 164264609
• PubChem CID: 16402380

理论计算性质

• Acid pKa: 4.3106766
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.19601506
• LogD (pH = 7.4): -2.3502038
• Log P: 1.0269535
• 摩尔折射率: 117.6794 cm^3
• 极化性: 42.3263 Å^3
• 极化表面积: 127.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds