3-hydroxy-2-[2-({[(2R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(3-nitrophenyl)propanoic acid

• ChemBase编号: 192725
• 分子式: C30H39N3O8
• 平均质量: 569.64596
• 单一同位素质量: 569.27371522
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)C(c3cc([N+](=O)[O-])ccc3)O)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: O=C(NC(C(c1cccc(c1)[N+](=O)[O-])O)C(=O)O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C30H39N3O8/c1-29-12-10-19(15-18(29)6-7-21-22-8-9-24(34)30(22,2)13-11-23(21)29)32-41-16-25(35)31-26(28(37)38)27(36)17-4-3-5-20(14-17)33(39)40/h3-5,14-15,21-24,26-27,34,36H,6-13,16H2,1-2H3,(H,31,35)(H,37,38)/t21?,22?,23?,24?,26?,27?,29-,30-/m0/s1
• InChIKey: VYRFMNAIRGMYOQ-WWLRELCTSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-[2-({[(2R,15S)-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-(3-nitrophenyl)propanoic acid
• IUPAC传统名: 3-hydroxy-2-[2-({[(2R,15S)-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-(3-nitrophenyl)propanoic acid

登记号

• PubChem SID: 164248635
• PubChem CID: 71753140

理论计算性质

• Acid pKa: 2.730601
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 0.8446434
• LogD (pH = 7.4): -0.11055554
• Log P: 2.5788147
• 摩尔折射率: 149.267 cm^3
• 极化性: 57.70565 Å^3
• 极化表面积: 174.27 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 Isomers
• 分类: Derivatives & analogs of Natural Compounds