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-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 195080
• 分子式: C39H50N4O6
• 平均质量: 670.8375
• 单一同位素质量: 670.37303534
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)NC(C(=O)O)Cc3c[nH]c4c3cccc4)C(C)C)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N/OCC(=O)NC(C(=O)NC(C(=O)O)Cc3c[nH]c4c3cccc4)C(C)C)/CC[C@]12C
• InChI: InChI=1S/C39H50N4O6/c1-6-39(48)18-15-30-28-12-11-25-20-26(13-16-37(25,4)29(28)14-17-38(30,39)5)43-49-22-33(44)42-34(23(2)3)35(45)41-32(36(46)47)19-24-21-40-31-10-8-7-9-27(24)31/h1,7-10,20-21,23,28-30,32,34,40,48H,11-19,22H2,2-5H3,(H,41,45)(H,42,44)(H,46,47)/t28?,29?,30?,32?,34?,37-,38-,39+/m0/s1
• InChIKey: YWLYGSSMGSIXLN-NNRJQBIPSA-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-(1H-indol-3-yl)propanoic 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-(1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164250990
• PubChem CID: 71753150

理论计算性质

• Acid pKa: 4.0467567
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 3.3484156
• LogD (pH = 7.4): 1.7418662
• Log P: 4.481497
• 摩尔折射率: 185.5841 cm^3
• 极化性: 73.33383 Å^3
• 极化表面积: 153.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

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