2-[2-(4-{2-[(2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-methylbutanamido]-2-phenylacetic acid

• ChemBase编号: 211338
• 分子式: C38H50N2O10
• 平均质量: 694.811
• 单一同位素质量: 694.34654581
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)NC(C(=O)O)c3ccccc3)C(C)C)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: O=C(NC(C(=O)NC(c1ccccc1)C(=O)O)C(C)C)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C38H50N2O10/c1-21(2)32(34(46)40-33(35(47)48)22-8-6-5-7-9-22)39-29(44)12-13-30(45)50-20-28(43)38(49)17-15-26-25-11-10-23-18-24(41)14-16-36(23,3)31(25)27(42)19-37(26,38)4/h5-9,18,21,25-27,31-33,42,49H,10-17,19-20H2,1-4H3,(H,39,44)(H,40,46)(H,47,48)/t25?,26?,27?,31?,32?,33?,36-,37-,38-/m0/s1
• InChIKey: CZYFGJSZHBPKMW-JBZPFLBUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-{2-[(2R,14R,15S)-14,17-dihydroxy-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)-3-methylbutanamido]-2-phenylacetic acid
• IUPAC传统名: [2-(4-{2-[(2R,14R,15S)-14,17-dihydroxy-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)-3-methylbutanamido](phenyl)acetic acid

登记号

• PubChem SID: 164267248
• PubChem CID: 16403810

理论计算性质

• Acid pKa: 3.8978965
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 1.1155509
• LogD (pH = 7.4): -0.4914103
• Log P: 2.723277
• 摩尔折射率: 180.8992 cm^3
• 极化性: 71.28228 Å^3
• 极化表面积: 196.4 Å^2
• 可自由旋转的化学键: 13
• 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