2,5-dioxopyrrolidin-1-yl 2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetate

• ChemBase编号: 212889
• 分子式: C27H36N2O6
• 平均质量: 484.58454
• 单一同位素质量: 484.25733688
• SMILES: N1(C(=O)CCC1=O)OC(=O)CON=C1C=C2[C@@](C3C(C4[C@@](C(CC4)C(=O)C)(CC3)C)CC2)(CC1)C
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C27H36N2O6/c1-16(30)20-6-7-21-19-5-4-17-14-18(10-12-26(17,2)22(19)11-13-27(20,21)3)28-34-15-25(33)35-29-23(31)8-9-24(29)32/h14,19-22H,4-13,15H2,1-3H3/t19?,20?,21?,22?,26-,27+/m0/s1
• InChIKey: KNOFWHBRXRNINE-IOHPNBQBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268799
• PubChem CID: 71753252

理论计算性质

• Acid pKa: 17.69339
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3789766
• LogD (pH = 7.4): 3.383555
• Log P: 3.3836136
• 摩尔折射率: 127.6477 cm^3
• 极化性: 50.170696 Å^3
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

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