2-({[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(4-hydroxyphenyl)ethyl]acetamide

• ChemBase编号: 208844
• 分子式: C31H42N2O7
• 平均质量: 554.67438
• 单一同位素质量: 554.29920169
• SMILES: [C@]12([C@@](C(=O)CO)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=C/C(=N/OCC(=O)NCCc4ccc(cc4)O)/CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=C/C(=N/OCC(=O)NCCc3ccc(cc3)O)/CC[C@]12C
• InChI: InChI=1S/C31H42N2O7/c1-29-12-9-21(33-40-18-27(38)32-14-11-19-3-6-22(35)7-4-19)15-20(29)5-8-23-24-10-13-31(39,26(37)17-34)30(24,2)16-25(36)28(23)29/h3-4,6-7,15,23-25,28,34-36,39H,5,8-14,16-18H2,1-2H3,(H,32,38)/t23-,24-,25-,28+,29-,30-,31-/m0/s1
• InChIKey: RJEHFICEWKFKNX-KEXULHGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1S,2R,10S,11S,14R,15S,17S)-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)-N-[2-(4-hydroxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-({[(1S,2R,10S,11S,14R,15S,17S)-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)-N-[2-(4-hydroxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164264754
• PubChem CID: 16402460

理论计算性质

• Acid pKa: 9.504226
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 2.2611463
• LogD (pH = 7.4): 2.2634373
• Log P: 2.2668927
• 摩尔折射率: 149.856 cm^3
• 极化性: 58.415768 Å^3
• 极化表面积: 148.68 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