3-carbamoyl-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: 193767
• 分子式: C32H46N4O7
• 平均质量: 598.73024
• 单一同位素质量: 598.33664983
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)NC(CC(=O)N)C(=O)O)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)CC(=O)N)C(C)C)/CC[C@]12C
• InChI: InChI=1S/C32H46N4O7/c1-6-32(42)14-11-23-21-8-7-19-15-20(9-12-30(19,4)22(21)10-13-31(23,32)5)36-43-17-26(38)35-27(18(2)3)28(39)34-24(29(40)41)16-25(33)37/h1,15,18,21-24,27,42H,7-14,16-17H2,2-5H3,(H2,33,37)(H,34,39)(H,35,38)(H,40,41)/b36-20+/t21?,22?,23?,24?,27?,30-,31-,32+/m0/s1
• InChIKey: ABINSSSHOUBAOH-DJQNHXJLSA-N

名称和登记号

名称

• IUPAC标准名: 3-carbamoyl-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: 3-carbamoyl-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: 164249677
• PubChem CID: 16398179

理论计算性质

• Acid pKa: 3.8458867
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -0.16341157
• LogD (pH = 7.4): -1.5990545
• Log P: 1.0722666
• 摩尔折射率: 157.7362 cm^3
• 极化性: 61.679195 Å^3
• 极化表面积: 180.41 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: Diasteromers
• 分类: Rare Derivatives of Natural Compounds