methyl 2-[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]-3-(4-hydroxyphenyl)propanoate

• ChemBase编号: 191863
• 分子式: C32H42N2O6
• 平均质量: 550.68568
• 单一同位素质量: 550.30428707
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)OC)Cc3ccc(cc3)O)/C=C2)CCC2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)O)NC(=O)CO/N=C/1\C=C[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C32H42N2O6/c1-30-14-11-22(18-21(30)7-10-24-25(30)12-15-31(2)26(24)13-16-32(31,3)38)34-40-19-28(36)33-27(29(37)39-4)17-20-5-8-23(35)9-6-20/h5-6,8-9,11,14,18,24-27,35,38H,7,10,12-13,15-17,19H2,1-4H3,(H,33,36)/t24?,25?,26?,27?,30-,31-,32-/m0/s1
• InChIKey: CWWFMLSGAXITSE-XEUMIDKDSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]-3-(4-hydroxyphenyl)propanoate
• IUPAC传统名: methyl 2-[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]-3-(4-hydroxyphenyl)propanoate

登记号

• PubChem SID: 164247773
• PubChem CID: 16397745

理论计算性质

• Acid pKa: 9.502253
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.4565988
• LogD (pH = 7.4): 4.4677978
• Log P: 4.4713836
• 摩尔折射率: 153.2163 cm^3
• 极化性: 59.439632 Å^3
• 极化表面积: 117.45 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

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