(1S,2S,5S,7S,10R,11S,14R,15R)-2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl pyridine-3-carboxylate

• ChemBase编号: 207815
• 分子式: C29H35NO7
• 平均质量: 509.5907
• 单一同位素质量: 509.24135247
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](OC(=O)c4cnccc4)CC3)(CC[C@@H]12)O)C=O)C)O
• Canonical SMILES: O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)OC(=O)c1cccnc1
• InChI: InChI=1S/C29H35NO7/c1-26-8-5-22-23(29(26,35)11-7-21(26)19-13-24(32)36-16-19)6-10-28(34)14-20(4-9-27(22,28)17-31)37-25(33)18-3-2-12-30-15-18/h2-3,12-13,15,17,20-23,34-35H,4-11,14,16H2,1H3/t20-,21+,22-,23+,26+,27-,28-,29-/m0/s1
• InChIKey: KZDOGGYMASNQGM-SBQWKNPYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263725
• PubChem CID: 15403334

理论计算性质

• Acid pKa: 7.182686
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1349077
• LogD (pH = 7.4): 1.723588
• Log P: 2.1459646
• 摩尔折射率: 133.582 cm^3
• 极化性: 52.617447 Å^3
• 极化表面积: 123.02 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