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

• ChemBase编号: 211766
• 分子式: C32H41N3O8
• 平均质量: 595.68324
• 单一同位素质量: 595.28936529
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=NOCC(=O)NC(C(=O)O)C(c5cc([N+](=O)[O-])ccc5)O)CC4)CC3)C)CC2)CCC1C(=O)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(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C32H41N3O8/c1-18(36)24-9-10-25-23-8-7-20-16-21(11-13-31(20,2)26(23)12-14-32(24,25)3)34-43-17-27(37)33-28(30(39)40)29(38)19-5-4-6-22(15-19)35(41)42/h4-6,15-16,23-26,28-29,38H,7-14,17H2,1-3H3,(H,33,37)(H,39,40)/t23?,24?,25?,26?,28?,29?,31-,32+/m0/s1
• InChIKey: XILLHXCTVDJURI-HVBGJXORSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-hydroxy-3-(3-nitrophenyl)propanoic acid
• IUPAC传统名: 2-[2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-hydroxy-3-(3-nitrophenyl)propanoic acid

登记号

• PubChem SID: 164267676
• PubChem CID: 71753250

理论计算性质

• Acid pKa: 2.7442539
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 1.6277484
• LogD (pH = 7.4): 0.6726492
• Log P: 3.329909
• 摩尔折射率: 157.5425 cm^3
• 极化性: 60.827965 Å^3
• 极化表面积: 171.11 Å^2
• 可自由旋转的化学键: 9
• 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