[(1S,2R,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]heptadecan-2-yl]methyl nitrate

• ChemBase编号: 183203
• 分子式: C23H33NO8
• 平均质量: 451.51002
• 单一同位素质量: 451.22061702
• 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)CO[N+](=O)[O-]
• Canonical SMILES: O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)CO[N+](=O)[O-]
• InChI: InChI=1S/C23H33NO8/c1-20-6-3-17-18(23(20,28)9-5-16(20)14-10-19(26)31-12-14)4-8-22(27)11-15(25)2-7-21(17,22)13-32-24(29)30/h10,15-18,25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1
• InChIKey: HCEPYGIKCDFDPJ-HZXDTFASSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,2R,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]heptadecan-2-yl]methyl nitrate
• IUPAC传统名: [(1S,2R,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]heptadecan-2-yl]methyl nitrate

登记号

• PubChem SID: 164239113
• PubChem CID: 16395639

理论计算性质

• Acid pKa: 7.1826363
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.470524
• LogD (pH = 7.4): 1.0570916
• Log P: 1.4794412
• 摩尔折射率: 113.5938 cm^3
• 极化性: 44.5774 Å^3
• 极化表面积: 142.04 Å^2
• 可自由旋转的化学键: 4
• 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