2,5-dioxopyrrolidin-1-yl 6-(4-{2-[(2R,10R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)hexanoate

• ChemBase编号: 212805
• 分子式: C35H48N2O10
• 平均质量: 656.76302
• 单一同位素质量: 656.33089575
• SMILES: N1(C(=O)CCC1=O)OC(=O)CCCCCNC(=O)CCC(=O)OCC(=O)[C@@]1([C@@]2(C([C@H]3C([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC1)C)O
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1[C@H]2CCC2=CC(=O)CC[C@]12C)CCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C35H48N2O10/c1-33-16-13-23(38)20-22(33)7-8-24-25(33)14-17-34(2)26(24)15-18-35(34,45)27(39)21-46-31(43)12-9-28(40)36-19-5-3-4-6-32(44)47-37-29(41)10-11-30(37)42/h20,24-26,45H,3-19,21H2,1-2H3,(H,36,40)/t24-,25?,26?,33+,34+,35+/m1/s1
• InChIKey: LDRRYZVTAASSIG-MGOHGUPJSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxopyrrolidin-1-yl 6-(4-{2-[(2R,10R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)hexanoate
• IUPAC传统名: 2,5-dioxopyrrolidin-1-yl 6-(4-{2-[(2R,10R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)hexanoate

登记号

• PubChem SID: 164268715
• PubChem CID: 16404672

理论计算性质

• Acid pKa: 12.615104
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.5290327
• LogD (pH = 7.4): 2.52903
• Log P: 2.5290327
• 摩尔折射率: 167.866 cm^3
• 极化性: 66.2423 Å^3
• 极化表面积: 173.45 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds