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-sulfanylpropanoic acid

• ChemBase编号: 210556
• 分子式: C26H38N2O6S
• 平均质量: 506.65472
• 单一同位素质量: 506.24505795
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NC(C(=O)O)CS)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: SCC(C(=O)O)NC(=O)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/C26H38N2O6S/c1-15(29)26(33)11-8-20-18-5-4-16-12-17(28-34-13-22(30)27-21(14-35)23(31)32)6-9-24(16,2)19(18)7-10-25(20,26)3/h12,18-21,33,35H,4-11,13-14H2,1-3H3,(H,27,30)(H,31,32)/t18-,19+,20+,21?,24+,25+,26+/m1/s1
• InChIKey: IJZDOQVNDUAEQV-KPQDSSIZSA-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-sulfanylpropanoic 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-sulfanylpropanoic acid

登记号

• PubChem SID: 164266466
• PubChem CID: 71753243

理论计算性质

• Acid pKa: 3.2278776
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.8176956
• LogD (pH = 7.4): -0.5860415
• Log P: 2.038851
• 摩尔折射率: 133.5176 cm^3
• 极化性: 52.41213 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: 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