3-hydroxy-2-[2-({[(2R,10R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]-3-phenylpropanoic acid

• ChemBase编号: 205046
• 分子式: C31H40N2O6
• 平均质量: 536.6591
• 单一同位素质量: 536.28863701
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)O)C(c3ccccc3)O)/C=C2)CC[C@@H]2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C(NC(C(c1ccccc1)O)C(=O)O)CO/N=C/1\C=C[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C31H40N2O6/c1-29-14-11-21(33-39-18-25(34)32-26(28(36)37)27(35)19-7-5-4-6-8-19)17-20(29)9-10-22-23(29)12-15-30(2)24(22)13-16-31(30,3)38/h4-8,11,14,17,22-24,26-27,35,38H,9-10,12-13,15-16,18H2,1-3H3,(H,32,34)(H,36,37)/t22-,23?,24?,26?,27?,29+,30+,31+/m1/s1
• InChIKey: NAXGFINKMZYUEU-FETWNZKJSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-[2-({[(2R,10R,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]-3-phenylpropanoic acid
• IUPAC传统名: 3-hydroxy-2-[2-({[(2R,10R,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]-3-phenylpropanoic acid

登记号

• PubChem SID: 164260956
• PubChem CID: 16401282

理论计算性质

• Acid pKa: 3.4152548
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.7914937
• LogD (pH = 7.4): 0.36387947
• Log P: 2.8401997
• 摩尔折射率: 147.6738 cm^3
• 极化性: 57.362606 Å^3
• 极化表面积: 128.45 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