ethyl 2-[2-({[(2R,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(4-hydroxyphenyl)propanoate

• ChemBase编号: 212955
• 分子式: C34H46N2O9
• 平均质量: 626.73704
• 单一同位素质量: 626.32033106
• SMILES: [C@]12([C@@](C(=O)CO)(CCC1C1C([C@@]3(C(=C/C(=N/OCC(=O)NC(C(=O)OCC)Cc4ccc(cc4)O)/CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: CCOC(=O)C(Cc1ccc(cc1)O)NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CCC1C2C(O)C[C@]2(C1CC[C@]2(O)C(=O)CO)C)C
• InChI: InChI=1S/C34H46N2O9/c1-4-44-31(42)26(15-20-5-8-23(38)9-6-20)35-29(41)19-45-36-22-11-13-32(2)21(16-22)7-10-24-25-12-14-34(43,28(40)18-37)33(25,3)17-27(39)30(24)32/h5-6,8-9,16,24-27,30,37-39,43H,4,7,10-15,17-19H2,1-3H3,(H,35,41)/t24?,25?,26?,27?,30?,32-,33-,34-/m0/s1
• InChIKey: KTYRLEPPWJJZSP-VIUWZYOTSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-({[(2R,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(4-hydroxyphenyl)propanoate
• IUPAC传统名: ethyl 2-[2-({[(2R,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(4-hydroxyphenyl)propanoate

登记号

• PubChem SID: 164268865
• PubChem CID: 16404771

理论计算性质

• Acid pKa: 9.502132
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 2.4548109
• LogD (pH = 7.4): 2.4560769
• Log P: 2.4595344
• 摩尔折射率: 165.2036 cm^3
• 极化性: 64.74624 Å^3
• 极化表面积: 174.98 Å^2
• 可自由旋转的化学键: 11
• 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