(2R,5Z,15S)-5-({2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethoxy}imino)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl propanoate

• ChemBase编号: 212274
• 分子式: C28H38N2O7
• 平均质量: 514.61052
• 单一同位素质量: 514.26790157
• SMILES: N1(C(=O)CCC1=O)OC(=O)CO/N=C/1\C=C2[C@@](C3C(C4[C@@](C(OC(=O)CC)CC4)(CC3)C)CC2)(CC1)C
• Canonical SMILES: CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=C/C(=N\OCC(=O)ON3C(=O)CCC3=O)/CC[C@]12C
• InChI: InChI=1S/C28H38N2O7/c1-4-25(33)36-22-8-7-20-19-6-5-17-15-18(11-13-27(17,2)21(19)12-14-28(20,22)3)29-35-16-26(34)37-30-23(31)9-10-24(30)32/h15,19-22H,4-14,16H2,1-3H3/b29-18-/t19?,20?,21?,22?,27-,28-/m0/s1
• InChIKey: DAFQGATXWUFLLN-XZHDXSDBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268184
• PubChem CID: 16404362

理论计算性质

• Acid pKa: 17.70195
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7380486
• LogD (pH = 7.4): 3.7420425
• Log P: 3.7420938
• 摩尔折射率: 133.1506 cm^3
• 极化性: 52.72842 Å^3
• 极化表面积: 111.57 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: Isomers
• 分类: Derivatives & analogs of Natural Compounds