2-[2-({[(2R,5E,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: 192741
• 分子式: C31H40N2O5
• 平均质量: 520.6597
• 单一同位素质量: 520.29372239
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)O)Cc3ccccc3)/C=C2)CCC2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccccc1)CO/N=C/1\C=C[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C31H40N2O5/c1-29-14-11-22(33-38-19-27(34)32-26(28(35)36)17-20-7-5-4-6-8-20)18-21(29)9-10-23-24(29)12-15-30(2)25(23)13-16-31(30,3)37/h4-8,11,14,18,23-26,37H,9-10,12-13,15-17,19H2,1-3H3,(H,32,34)(H,35,36)/b33-22+/t23?,24?,25?,26?,29-,30-,31-/m0/s1
• InChIKey: RSSUHIZNGFAGKJ-UBNUMHLVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(2R,5E,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: 2-[2-({[(2R,5E,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: 164248651
• PubChem CID: 16397907

理论计算性质

• Acid pKa: 3.5598102
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.871836
• LogD (pH = 7.4): 1.3493049
• Log P: 3.8317838
• 摩尔折射率: 146.4663 cm^3
• 极化性: 56.73299 Å^3
• 极化表面积: 108.22 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: 4 Isomers
• 分类: Derivatives & analogs of Natural Compounds