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]-3-phenylpropanoic acid

• ChemBase编号: 210760
• 分子式: C32H42N2O6
• 平均质量: 550.68568
• 单一同位素质量: 550.30428707
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NC(C(=O)O)Cc4ccccc4)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccccc1)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
• InChI: InChI=1S/C32H42N2O6/c1-20(35)32(39)16-13-26-24-10-9-22-18-23(11-14-30(22,2)25(24)12-15-31(26,32)3)34-40-19-28(36)33-27(29(37)38)17-21-7-5-4-6-8-21/h4-8,18,24-27,39H,9-17,19H2,1-3H3,(H,33,36)(H,37,38)/t24-,25+,26+,27?,30+,31+,32+/m1/s1
• InChIKey: ZMPOEYZZEBDDGK-GWNDJXAISA-N

名称和登记号

名称

• IUPAC标准名: 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]-3-phenylpropanoic acid
• IUPAC传统名: 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]-3-phenylpropanoic acid

登记号

• PubChem SID: 164266670
• PubChem CID: 71753246

理论计算性质

• Acid pKa: 3.9445
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.6246068
• LogD (pH = 7.4): 1.0986899
• Log P: 3.8060422
• 摩尔折射率: 150.4103 cm^3
• 极化性: 58.904697 Å^3
• 极化表面积: 125.29 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: Z/E & Diastereomers
• 分类: Derivatives & analogs of Natural Compounds