2-({[(2R,5Z,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-(2-oxoazepan-3-yl)acetamide

• ChemBase编号: 186623
• 分子式: C27H41N3O4
• 平均质量: 471.63214
• 单一同位素质量: 471.30970681
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NC3C(=O)NCCCC3)/CC2)CCC2C1CC[C@]1(C2CC[C@H]1O)C)C
• Canonical SMILES: O=C(NC1CCCCNC1=O)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@H]2O)C)C
• InChI: InChI=1S/C27H41N3O4/c1-26-12-10-18(30-34-16-24(32)29-22-5-3-4-14-28-25(22)33)15-17(26)6-7-19-20-8-9-23(31)27(20,2)13-11-21(19)26/h15,19-23,31H,3-14,16H2,1-2H3,(H,28,33)(H,29,32)/b30-18-/t19?,20?,21?,22?,23-,26+,27+/m1/s1
• InChIKey: CXHGWWJVUPMWKJ-VRVNJDMBSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2R,5Z,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-(2-oxoazepan-3-yl)acetamide
• IUPAC传统名: 2-({[(2R,5Z,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-(2-oxoazepan-3-yl)acetamide

登记号

• PubChem SID: 164242533
• PubChem CID: 16396621

理论计算性质

• Acid pKa: 12.332273
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.5969183
• LogD (pH = 7.4): 2.6045175
• Log P: 2.6046197
• 摩尔折射率: 130.2281 cm^3
• 极化性: 51.04388 Å^3
• 极化表面积: 100.02 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

• 简要说明: Z/E (5:3)
• 分类: Derivatives & analogs of Natural Compounds