N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-({[(2R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamide

• ChemBase编号: 193528
• 分子式: C36H52N2O4
• 平均质量: 576.80908
• 单一同位素质量: 576.39270815
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCCC3(CC(OCC3)(C)C)c3ccccc3)/CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: O=C(NCCC1(CCOC(C1)(C)C)c1ccccc1)CO/N=C/1\CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C36H52N2O4/c1-33(2)24-36(19-21-41-33,25-8-6-5-7-9-25)18-20-37-32(40)23-42-38-27-14-16-34(3)26(22-27)10-11-28-29-12-13-31(39)35(29,4)17-15-30(28)34/h5-9,22,28-31,39H,10-21,23-24H2,1-4H3,(H,37,40)/t28?,29?,30?,31?,34-,35-,36?/m0/s1
• InChIKey: VZPAJJOLRAYDSO-HTFFRMDVSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-({[(2R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-({[(2R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamide

登记号

• PubChem SID: 164249438
• PubChem CID: 16398128

理论计算性质

• Acid pKa: 15.356057
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.56091
• LogD (pH = 7.4): 5.5669084
• Log P: 5.566985
• 摩尔折射率: 167.1359 cm^3
• 极化性: 65.6315 Å^3
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds