4-[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)hexanamido]-3-phenylbutanoic acid

• ChemBase编号: 213598
• 分子式: C41H56N2O9
• 平均质量: 720.89134
• 单一同位素质量: 720.39858138
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCCCCC(=O)NCC(CC(=O)O)c3ccccc3)(CCC1[C@H]1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1[C@H]2CCC2=CC(=O)CC[C@]12C)NCCCCCC(=O)NCC(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C41H56N2O9/c1-39-19-16-30(44)24-29(39)12-13-31-32(39)17-20-40(2)33(31)18-21-41(40,51)34(45)26-52-38(50)15-14-36(47)42-22-8-4-7-11-35(46)43-25-28(23-37(48)49)27-9-5-3-6-10-27/h3,5-6,9-10,24,28,31-33,51H,4,7-8,11-23,25-26H2,1-2H3,(H,42,47)(H,43,46)(H,48,49)/t28?,31-,32?,33?,39+,40+,41+/m1/s1
• InChIKey: ZXUPZKALWACUFH-DBZUZWCQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[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)hexanamido]-3-phenylbutanoic acid
• IUPAC传统名: 4-[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)hexanamido]-3-phenylbutanoic acid

登记号

• PubChem SID: 164269508
• PubChem CID: 16405130

理论计算性质

• Acid pKa: 4.5359106
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 3.0709095
• LogD (pH = 7.4): 1.2988824
• Log P: 4.0786147
• 摩尔折射率: 194.1367 cm^3
• 极化性: 76.13767 Å^3
• 极化表面积: 176.17 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

产品相关信息

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