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

• ChemBase编号: 194567
• 分子式: C23H32N2O10
• 平均质量: 496.50758
• 单一同位素质量: 496.20569523
• SMILES: [C@@]12([C@@](C[C@@H](O[N+](=O)[O-])CC2)(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-][N+](=O)OC[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)O[N+](=O)[O-]
• InChI: InChI=1S/C23H32N2O10/c1-20-6-3-17-18(23(20,28)9-5-16(20)14-10-19(26)33-12-14)4-8-22(27)11-15(35-25(31)32)2-7-21(17,22)13-34-24(29)30/h10,15-18,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1
• InChIKey: CHJQNSQIFMQVEP-HZXDTFASSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,2R,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-15-methyl-5-(nitrooxy)-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)-7,11-dihydroxy-15-methyl-5-(nitrooxy)-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: 164250477
• PubChem CID: 16398340

理论计算性质

• Acid pKa: 7.1826363
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 2.3954763
• LogD (pH = 7.4): 1.9820431
• Log P: 2.4043927
• 摩尔折射率: 120.2878 cm^3
• 极化性: 46.700733 Å^3
• 极化表面积: 176.86 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: Derivatives & analogs of Natural Compounds