2-({[(2R,5Z,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-(furan-2-ylmethyl)acetamide

• ChemBase编号: 200196
• 分子式: C28H38N2O4
• 平均质量: 466.61232
• 单一同位素质量: 466.28315771
• SMILES: [C@@]12(C(C3C([C@@]4(C(=C/C(=N\OCC(=O)NCc5occc5)/CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: O=C(NCc1ccco1)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C28H38N2O4/c1-18(31)23-8-9-24-22-7-6-19-15-20(10-12-27(19,2)25(22)11-13-28(23,24)3)30-34-17-26(32)29-16-21-5-4-14-33-21/h4-5,14-15,22-25H,6-13,16-17H2,1-3H3,(H,29,32)/b30-20-/t22?,23?,24?,25?,27-,28+/m0/s1
• InChIKey: JONQQBBGRRVNNS-DUULJIMRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2R,5Z,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: 2-({[(2R,5Z,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-(furan-2-ylmethyl)acetamide

登记号

• PubChem SID: 164256106
• PubChem CID: 16399582

理论计算性质

• Acid pKa: 12.758406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.211031
• LogD (pH = 7.4): 4.2154236
• Log P: 4.2154813
• 摩尔折射率: 130.8163 cm^3
• 极化性: 50.937515 Å^3
• 极化表面积: 80.9 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

• 简要说明: Z/E (3:2)
• 分类: Rare Derivatives of Natural Compounds