2-{2-[2-({[(2R,5E,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: 193693
• 分子式: C31H45N3O6
• 平均质量: 555.7055
• 单一同位素质量: 555.33083618
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)NC(C(=O)O)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)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/C31H45N3O6/c1-7-31(39)15-12-24-22-9-8-20-16-21(10-13-29(20,5)23(22)11-14-30(24,31)6)34-40-17-25(35)33-26(18(2)3)27(36)32-19(4)28(37)38/h1,16,18-19,22-24,26,39H,8-15,17H2,2-6H3,(H,32,36)(H,33,35)(H,37,38)/b34-21+/t19?,22?,23?,24?,26?,29-,30-,31+/m0/s1
• InChIKey: OXVOAORBHZGQNY-XLYSDUDQSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-({[(2R,5E,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: 2-{2-[2-({[(2R,5E,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: 164249603
• PubChem CID: 16398164

理论计算性质

• Acid pKa: 3.9247973
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.3968676
• LogD (pH = 7.4): -0.10707743
• Log P: 2.5925593
• 摩尔折射率: 149.8786 cm^3
• 极化性: 58.58445 Å^3
• 极化表面积: 137.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

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