4-[2-({[(1S,2R,5Z,10R,11S,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-phenylbutanoic acid

• ChemBase编号: 209885
• 分子式: C33H42N2O5
• 平均质量: 546.69698
• 单一同位素质量: 546.30937245
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NCC(CC(=O)O)c3ccccc3)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C/C(=N\OCC(=O)NCC(c3ccccc3)CC(=O)O)/CC[C@]12C
• InChI: InChI=1S/C33H42N2O5/c1-4-33(39)17-14-28-26-11-10-24-19-25(12-15-31(24,2)27(26)13-16-32(28,33)3)35-40-21-29(36)34-20-23(18-30(37)38)22-8-6-5-7-9-22/h1,5-9,19,23,26-28,39H,10-18,20-21H2,2-3H3,(H,34,36)(H,37,38)/b35-25-/t23?,26-,27+,28+,31+,32+,33-/m1/s1
• InChIKey: MGUKBGMXAHYHQC-OGQGLCBXSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({[(1S,2R,5Z,10R,11S,14S,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]-3-phenylbutanoic acid
• IUPAC传统名: 4-[2-({[(1S,2R,5Z,10R,11S,14S,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]-3-phenylbutanoic acid

登记号

• PubChem SID: 164265795
• PubChem CID: 16403008

理论计算性质

• Acid pKa: 4.29259
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.9946241
• LogD (pH = 7.4): 1.2797949
• Log P: 3.9581747
• 摩尔折射率: 153.1127 cm^3
• 极化性: 59.560356 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: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds