2-({[(1S,2R,5E,10S,11S,14R,15S,17R)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase编号: 191395
• 分子式: C28H40N4O6
• 平均质量: 528.6404
• 单一同位素质量: 528.29478502
• SMILES: [C@]12([C@@](C(=O)CO)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=C/C(=N/OCC(=O)NCCc4nc[nH]c4)/CC3)CC1)C)[C@@H](C2)O)O)C
• Canonical SMILES: OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2CCC2=C/C(=N/OCC(=O)NCCc3c[nH]cn3)/CC[C@]12C
• InChI: InChI=1S/C28H40N4O6/c1-26-8-5-18(32-38-15-24(36)30-10-7-19-13-29-16-31-19)11-17(26)3-4-20-21-6-9-28(37,23(35)14-33)27(21,2)12-22(34)25(20)26/h11,13,16,20-22,25,33-34,37H,3-10,12,14-15H2,1-2H3,(H,29,31)(H,30,36)/b32-18+/t20-,21-,22+,25+,26-,27-,28-/m0/s1
• InChIKey: NITTYFNDGWFEGJ-ASNFZAELSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1S,2R,5E,10S,11S,14R,15S,17R)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-({[(1S,2R,5E,10S,11S,14R,15S,17R)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164247305
• PubChem CID: 16397654

理论计算性质

• Acid pKa: 12.46935
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -0.31217024
• LogD (pH = 7.4): 0.42972
• Log P: 0.48181143
• 摩尔折射率: 140.2521 cm^3
• 极化性: 54.65621 Å^3
• 极化表面积: 157.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds