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

• ChemBase编号: 199960
• 分子式: C26H39N3O6
• 平均质量: 489.60436
• 单一同位素质量: 489.28388598
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)CCC(=O)N)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: C[C@@]12CCC(=NOCC(=O)NC(C(=O)O)CCC(=O)N)C=C2CCC2C1CC[C@]1(C2CCC1O)C
• InChI: InChI=1S/C26H39N3O6/c1-25-11-9-16(29-35-14-23(32)28-20(24(33)34)6-8-22(27)31)13-15(25)3-4-17-18-5-7-21(30)26(18,2)12-10-19(17)25/h13,17-21,30H,3-12,14H2,1-2H3,(H2,27,31)(H,28,32)(H,33,34)/t17?,18?,19?,20?,21?,25-,26-/m0/s1
• InChIKey: UFLLAIAWPSWXOC-XCYADFCOSA-N

名称和登记号

名称

• IUPAC标准名: 4-carbamoyl-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]butanoic acid
• IUPAC传统名: 4-carbamoyl-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]butanoic acid

登记号

• PubChem SID: 164255870
• PubChem CID: 24747660

理论计算性质

• Acid pKa: 3.241888
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.41539246
• LogD (pH = 7.4): -1.8257382
• Log P: 0.7998964
• 摩尔折射率: 128.7284 cm^3
• 极化性: 50.503254 Å^3
• 极化表面积: 151.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

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