2-[2-({[(1S,2R,10S,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-hydroxypropanoic acid

• ChemBase编号: 210904
• 分子式: C26H38N2O6
• 平均质量: 474.58972
• 单一同位素质量: 474.27298695
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=NOCC(=O)NC(C(=O)O)CO)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: OCC(C(=O)O)NC(=O)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2C(=O)C)C)C
• InChI: InChI=1S/C26H38N2O6/c1-15(30)19-6-7-20-18-5-4-16-12-17(28-34-14-23(31)27-22(13-29)24(32)33)8-10-25(16,2)21(18)9-11-26(19,20)3/h12,18-22,29H,4-11,13-14H2,1-3H3,(H,27,31)(H,32,33)/t18-,19?,20-,21-,22?,25-,26+/m0/s1
• InChIKey: ZLCYIEHMEHJOFC-QYMRSHLKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(1S,2R,10S,11S,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-hydroxypropanoic acid
• IUPAC传统名: 2-[2-({[(1S,2R,10S,11S,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-hydroxypropanoic acid

登记号

• PubChem SID: 164266814
• PubChem CID: 71753249

理论计算性质

• Acid pKa: 3.1759658
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.35088164
• LogD (pH = 7.4): -0.96851605
• Log P: 1.5762165
• 摩尔折射率: 125.935 cm^3
• 极化性: 49.350624 Å^3
• 极化表面积: 125.29 Å^2
• 可自由旋转的化学键: 7
• 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