3-hydroxy-2-[2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]butanoic acid

• ChemBase编号: 208810
• 分子式: C26H40N2O6
• 平均质量: 476.6056
• 单一同位素质量: 476.28863701
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)O)C(O)C)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C(NC(C(=O)O)C(O)C)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C26H40N2O6/c1-15(29)22(23(31)32)27-21(30)14-34-28-17-7-10-24(2)16(13-17)5-6-18-19(24)8-11-25(3)20(18)9-12-26(25,4)33/h13,15,18-20,22,29,33H,5-12,14H2,1-4H3,(H,27,30)(H,31,32)/t15?,18-,19+,20+,22?,24+,25+,26+/m1/s1
• InChIKey: BUWAVRAWKGFIAX-OCFLISJJSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-[2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]butanoic acid
• IUPAC传统名: 3-hydroxy-2-[2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]butanoic acid

登记号

• PubChem SID: 164264720
• PubChem CID: 16402441

理论计算性质

• Acid pKa: 3.1941838
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.35002035
• LogD (pH = 7.4): -1.030124
• Log P: 1.5876464
• 摩尔折射率: 126.7165 cm^3
• 极化性: 49.892494 Å^3
• 极化表面积: 128.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

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