2-{2-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanamido}hexanoic acid

• ChemBase编号: 210213
• 分子式: C32H49N3O7
• 平均质量: 587.74736
• 单一同位素质量: 587.35705092
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NC(C(=O)NC(C(=O)O)CCCC)C)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(NC(=O)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C)C
• InChI: InChI=1S/C32H49N3O7/c1-6-7-8-26(29(39)40)34-28(38)19(2)33-27(37)18-42-35-22-11-14-30(4)21(17-22)9-10-23-24(30)12-15-31(5)25(23)13-16-32(31,41)20(3)36/h17,19,23-26,41H,6-16,18H2,1-5H3,(H,33,37)(H,34,38)(H,39,40)/t19?,23-,24+,25+,26?,30+,31+,32+/m1/s1
• InChIKey: VPBDKCJWEFIYJT-PJOXCWMZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanamido}hexanoic acid
• IUPAC传统名: 2-{2-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanamido}hexanoic acid

登记号

• PubChem SID: 164266123
• PubChem CID: 71753236

理论计算性质

• Acid pKa: 3.9381874
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 1.872649
• LogD (pH = 7.4): 0.33035415
• Log P: 3.0660446
• 摩尔折射率: 156.8147 cm^3
• 极化性: 61.61409 Å^3
• 极化表面积: 154.39 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Z/E & Diastereomers
• 分类: Derivatives & analogs of Natural Compounds