4-{[2-({[(1S,2R,5E,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]methyl}benzoic acid

• ChemBase编号: 208656
• 分子式: C30H40N2O5
• 平均质量: 508.649
• 单一同位素质量: 508.29372239
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCc3ccc(C(=O)O)cc3)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C(NCc1ccc(cc1)C(=O)O)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/C30H40N2O5/c1-28-13-10-22(32-37-18-26(33)31-17-19-4-6-20(7-5-19)27(34)35)16-21(28)8-9-23-24(28)11-14-29(2)25(23)12-15-30(29,3)36/h4-7,16,23-25,36H,8-15,17-18H2,1-3H3,(H,31,33)(H,34,35)/b32-22+/t23-,24+,25+,28+,29+,30+/m1/s1
• InChIKey: YXLFXJKRSACMAD-LDIQRAJCSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-({[(1S,2R,5E,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]methyl}benzoic acid
• IUPAC传统名: 4-{[2-({[(1S,2R,5E,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]methyl}benzoic acid

登记号

• PubChem SID: 164264566
• PubChem CID: 16402359

理论计算性质

• Acid pKa: 4.1790886
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.8587837
• LogD (pH = 7.4): 1.1898627
• Log P: 3.9112477
• 摩尔折射率: 142.0443 cm^3
• 极化性: 55.105 Å^3
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds