2-{2-[2-({[(1S,2R,10R,11S,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-methylbutanamido}-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 210548
• 分子式: C33H49N3O6S
• 平均质量: 615.82366
• 单一同位素质量: 615.3342073
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)NC(C(=O)O)CCSC)C(C)C)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)C(C(C)C)NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C#C)C)C
• InChI: InChI=1S/C33H49N3O6S/c1-7-33(41)16-12-25-23-9-8-21-18-22(10-14-31(21,4)24(23)11-15-32(25,33)5)36-42-19-27(37)35-28(20(2)3)29(38)34-26(30(39)40)13-17-43-6/h1,18,20,23-26,28,41H,8-17,19H2,2-6H3,(H,34,38)(H,35,37)(H,39,40)/t23-,24+,25+,26?,28?,31+,32+,33-/m1/s1
• InChIKey: FRXNTGWAGPVGFD-PIBIPLDTSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-({[(1S,2R,10R,11S,14S,15S)-14-ethynyl-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-methylbutanamido}-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: 2-{2-[2-({[(1S,2R,10R,11S,14S,15S)-14-ethynyl-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-methylbutanamido}-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164266458
• PubChem CID: 16403349

理论计算性质

• Acid pKa: 3.972284
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 2.145822
• LogD (pH = 7.4): 0.5878448
• Log P: 3.3198428
• 摩尔折射率: 166.9673 cm^3
• 极化性: 65.320496 Å^3
• 极化表面积: 137.32 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: 2 Diastereomers & Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds