2-{2-[2-({[(2R,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}-3-methylbutanoic acid

• ChemBase编号: 193754
• 分子式: C33H49N3O6
• 平均质量: 583.75866
• 单一同位素质量: 583.3621363
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)C)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: CC(C(C(=O)NC(C(=O)O)C(C)C)NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C#C)C)C)C
• InChI: InChI=1S/C33H49N3O6/c1-8-33(41)16-13-25-23-10-9-21-17-22(11-14-31(21,6)24(23)12-15-32(25,33)7)36-42-18-26(37)34-27(19(2)3)29(38)35-28(20(4)5)30(39)40/h1,17,19-20,23-25,27-28,41H,9-16,18H2,2-7H3,(H,34,37)(H,35,38)(H,39,40)/t23?,24?,25?,27?,28?,31-,32-,33+/m0/s1
• InChIKey: MUAWGIQFCXPQTA-MUGKKLMWSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-({[(2R,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}-3-methylbutanoic acid
• IUPAC传统名: 2-{2-[2-({[(2R,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}-3-methylbutanoic acid

登记号

• PubChem SID: 164249664
• PubChem CID: 16398175

理论计算性质

• Acid pKa: 3.9770422
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 2.4123445
• LogD (pH = 7.4): 0.83850604
• Log P: 3.5869067
• 摩尔折射率: 158.8742 cm^3
• 极化性: 62.25591 Å^3
• 极化表面积: 137.32 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: 2 Diastereomers & Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds