3-(2,2-dimethyloxan-4-yl)-3-{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}propanoic acid

• ChemBase编号: 195024
• 分子式: C38H57N3O7
• 平均质量: 667.87508
• 单一同位素质量: 667.41965118
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)NC(CC(=O)O)C3CC(OCC3)(C)C)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(C3CCOC(C3)(C)C)CC(=O)O)C(C)C)/CC[C@]12C
• InChI: InChI=1S/C38H57N3O7/c1-8-38(46)17-13-29-27-10-9-25-19-26(11-15-36(25,6)28(27)12-16-37(29,38)7)41-48-22-31(42)40-33(23(2)3)34(45)39-30(20-32(43)44)24-14-18-47-35(4,5)21-24/h1,19,23-24,27-30,33,46H,9-18,20-22H2,2-7H3,(H,39,45)(H,40,42)(H,43,44)/t24?,27?,28?,29?,30?,33?,36-,37-,38+/m0/s1
• InChIKey: KQOPKFIJUXNNOY-RSCSXRMFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethyloxan-4-yl)-3-{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}propanoic acid
• IUPAC传统名: 3-(2,2-dimethyloxan-4-yl)-3-{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}propanoic acid

登记号

• PubChem SID: 164250934
• PubChem CID: 71753148

理论计算性质

• Acid pKa: 4.4947815
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 2.9360971
• LogD (pH = 7.4): 1.1807925
• Log P: 3.7546165
• 摩尔折射率: 182.1048 cm^3
• 极化性: 71.43073 Å^3
• 极化表面积: 146.55 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