5-[2-({[(2R,14R,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]pentanoic acid

• ChemBase编号: 190391
• 分子式: C28H40N2O5
• 平均质量: 484.6276
• 单一同位素质量: 484.29372239
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCCCCC(=O)O)/CC2)CCC2C1CC[C@]1(C2CC[C@]1(C#C)O)C)C
• Canonical SMILES: C[C@@]12CC/C(=N\OCC(=O)NCCCCC(=O)O)/C=C2CCC2C1CC[C@]1(C2CC[C@@]1(O)C#C)C
• InChI: InChI=1S/C28H40N2O5/c1-4-28(34)15-12-23-21-9-8-19-17-20(10-13-26(19,2)22(21)11-14-27(23,28)3)30-35-18-24(31)29-16-6-5-7-25(32)33/h1,17,21-23,34H,5-16,18H2,2-3H3,(H,29,31)(H,32,33)/t21?,22?,23?,26-,27-,28-/m0/s1
• InChIKey: JDITZWADFKGZGB-OGJMHFDUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246301
• PubChem CID: 16397518

理论计算性质

• Acid pKa: 4.2270813
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.858174
• LogD (pH = 7.4): 0.16795927
• Log P: 2.8691175
• 摩尔折射率: 133.1471 cm^3
• 极化性: 51.827385 Å^3
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 8
• 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: Rare Derivatives of Natural Compounds