1-[2-({[(2R,5E,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase编号: 186006
• 分子式: C28H40N2O6
• 平均质量: 500.627
• 单一同位素质量: 500.28863701
• SMILES: N1(C(C(=O)O)CC(C1)O)C(=O)CO/N=C\1/C=C2[C@@](C3C(C4[C@@](C(CC4)C(=O)C)(CC3)C)CC2)(CC1)C
• Canonical SMILES: OC1CC(N(C1)C(=O)CO/N=C/1\CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C)C(=O)O
• InChI: InChI=1S/C28H40N2O6/c1-16(31)21-6-7-22-20-5-4-17-12-18(8-10-27(17,2)23(20)9-11-28(21,22)3)29-36-15-25(33)30-14-19(32)13-24(30)26(34)35/h12,19-24,32H,4-11,13-15H2,1-3H3,(H,34,35)/b29-18+/t19?,20?,21?,22?,23?,24?,27-,28+/m0/s1
• InChIKey: KADKQPNGPQFIBZ-ANSMIURMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(2R,5E,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-[2-({[(2R,5E,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164241916
• PubChem CID: 16396439

理论计算性质

• Acid pKa: 3.228366
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6013055
• LogD (pH = 7.4): -0.77390057
• Log P: 1.8141274
• 摩尔折射率: 133.3983 cm^3
• 极化性: 52.300163 Å^3
• 极化表面积: 116.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds