1-[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-methylbutanoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 211988
• 分子式: C35H50N2O10
• 平均质量: 658.7789
• 单一同位素质量: 658.34654581
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)N3C(C(=O)O)CCC3)C(C)C)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)CC[C@]12C)CCC(=O)NC(C(=O)N1CCCC1C(=O)O)C(C)C
• InChI: InChI=1S/C35H50N2O10/c1-19(2)30(31(43)37-15-5-6-24(37)32(44)45)36-27(41)9-10-28(42)47-18-26(40)35(46)14-12-23-22-8-7-20-16-21(38)11-13-33(20,3)29(22)25(39)17-34(23,35)4/h16,19,22-25,29-30,39,46H,5-15,17-18H2,1-4H3,(H,36,41)(H,44,45)/t22?,23?,24?,25?,29?,30?,33-,34-,35-/m0/s1
• InChIKey: OBKXXOQKGPZOES-PWGFVQQGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[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-methylbutanoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-[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-methylbutanoyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164267898
• PubChem CID: 16404192

理论计算性质

• Acid pKa: 3.97567
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 0.09542043
• LogD (pH = 7.4): -1.5445902
• Log P: 1.6282774
• 摩尔折射率: 168.7243 cm^3
• 极化性: 66.539215 Å^3
• 极化表面积: 187.61 Å^2
• 可自由旋转的化学键: 11
• 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