1-[(2R,13R,14R,15S)-5,13-dihydroxy-14-[(1E)-1-(hydroxyimino)ethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]-1λ5-pyridin-1-ylium chloride

• ChemBase编号: 189718
• 分子式: C26H37ClN2O3
• 平均质量: 461.03658
• 单一同位素质量: 460.24927073
• SMILES: [C@]1([C@@]2(C(C3C([C@@]4(C(=CC3)CC(CC4)O)C)CC2)C[C@H]1O)C)([n+]1ccccc1)/C(=N/O)/C.[Cl-]
• Canonical SMILES: O/N=C(/[C@]1([C@H](O)CC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)O)[n+]1ccccc1)\C.[Cl-]
• InChI: InChI=1S/C26H36N2O3.ClH/c1-17(27-31)26(28-13-5-4-6-14-28)23(30)16-22-20-8-7-18-15-19(29)9-11-24(18,2)21(20)10-12-25(22,26)3;/h4-7,13-14,19-23,29-30H,8-12,15-16H2,1-3H3;1H/b27-17+;/t19?,20?,21?,22?,23-,24+,25+,26-;/m1./s1
• InChIKey: GUYLTPZNJHSVRC-GOLIXJHLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,13R,14R,15S)-5,13-dihydroxy-14-[(1E)-1-(hydroxyimino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]-1λ^5-pyridin-1-ylium chloride
• IUPAC传统名: 1-[(2R,13R,14R,15S)-5,13-dihydroxy-14-[(1E)-1-(hydroxyimino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]-1λ^5-pyridin-1-ylium chloride

登记号

• PubChem SID: 164245628
• PubChem CID: 52993662

理论计算性质

• Acid pKa: 7.0813904
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.91131204
• LogD (pH = 7.4): -1.3333069
• Log P: -0.9007084
• 摩尔折射率: 122.1351 cm^3
• 极化性: 47.837177 Å^3
• 极化表面积: 76.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Cl-
• 分类: Derivatives & analogs of Natural Compounds