3-(2,2-dimethyloxan-4-yl)-3-[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]propanoic acid

• ChemBase编号: 198693
• 分子式: C32H48N2O6
• 平均质量: 556.73332
• 单一同位素质量: 556.35123727
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(CC(=O)O)C3CC(OCC3)(C)C)/C=C2)CCC2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C(NC(C1CCOC(C1)(C)C)CC(=O)O)CO/N=C/1\C=C[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C32H48N2O6/c1-29(2)18-20(11-15-39-29)26(17-28(36)37)33-27(35)19-40-34-22-8-12-30(3)21(16-22)6-7-23-24(30)9-13-31(4)25(23)10-14-32(31,5)38/h8,12,16,20,23-26,38H,6-7,9-11,13-15,17-19H2,1-5H3,(H,33,35)(H,36,37)/t20?,23?,24?,25?,26?,30-,31-,32-/m0/s1
• InChIKey: ZKLSMMQOZBNCNB-UJPBJNECSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethyloxan-4-yl)-3-[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]propanoic acid
• IUPAC传统名: 3-(2,2-dimethyloxan-4-yl)-3-[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]propanoic acid

登记号

• PubChem SID: 164254603
• PubChem CID: 16399229

理论计算性质

• Acid pKa: 4.4483013
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.5082397
• LogD (pH = 7.4): 0.8025149
• Log P: 3.253198
• 摩尔折射率: 154.0735 cm^3
• 极化性: 60.01199 Å^3
• 极化表面积: 117.45 Å^2
• 可自由旋转的化学键: 7
• 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