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]-2-phenylacetic acid

• ChemBase编号: 191466
• 分子式: C30H38N2O5
• 平均质量: 506.63312
• 单一同位素质量: 506.27807233
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)O)c3ccccc3)/C=C2)CCC2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C(NC(c1ccccc1)C(=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/C30H38N2O5/c1-28-14-11-21(32-37-18-25(33)31-26(27(34)35)19-7-5-4-6-8-19)17-20(28)9-10-22-23(28)12-15-29(2)24(22)13-16-30(29,3)36/h4-8,11,14,17,22-24,26,36H,9-10,12-13,15-16,18H2,1-3H3,(H,31,33)(H,34,35)/b32-21+/t22?,23?,24?,26?,28-,29-,30-/m0/s1
• InChIKey: ANJVUOUTSWDMRC-ZFXVJBEKSA-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]-2-phenylacetic acid
• IUPAC传统名: [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](phenyl)acetic acid

登记号

• PubChem SID: 164247376
• PubChem CID: 16397665

理论计算性质

• Acid pKa: 3.427315
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.4257252
• LogD (pH = 7.4): 0.9965378
• Log P: 3.4379015
• 摩尔折射率: 141.7113 cm^3
• 极化性: 54.88976 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

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