ethyl 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: 212118
• 分子式: C33H44N2O6
• 平均质量: 564.71226
• 单一同位素质量: 564.31993714
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)OCC)Cc3ccc(cc3)O)/C=C2)CCC2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: CCOC(=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/C33H44N2O6/c1-5-40-30(38)28(18-21-6-9-24(36)10-7-21)34-29(37)20-41-35-23-12-15-31(2)22(19-23)8-11-25-26(31)13-16-32(3)27(25)14-17-33(32,4)39/h6-7,9-10,12,15,19,25-28,36,39H,5,8,11,13-14,16-18,20H2,1-4H3,(H,34,37)/t25?,26?,27?,28?,31-,32-,33-/m0/s1
• InChIKey: BZFPOLTTZCWCHL-CENSKYOISA-N

名称和登记号

名称

• IUPAC标准名: ethyl 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: ethyl 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: 164268028
• PubChem CID: 16404264

理论计算性质

• Acid pKa: 9.502411
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.812405
• LogD (pH = 7.4): 4.8245935
• Log P: 4.8281913
• 摩尔折射率: 157.9649 cm^3
• 极化性: 61.278507 Å^3
• 极化表面积: 117.45 Å^2
• 可自由旋转的化学键: 9
• 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