2-(4-{2-[(1S,2R,10R,11S,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)-3-phenylpropanoic acid

• ChemBase编号: 210360
• 分子式: C34H43NO8
• 平均质量: 593.70712
• 单一同位素质量: 593.29886734
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)Cc3ccccc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCC(=O)NC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C34H43NO8/c1-32-15-12-23(36)19-22(32)8-9-24-25(32)13-16-33(2)26(24)14-17-34(33,42)28(37)20-43-30(39)11-10-29(38)35-27(31(40)41)18-21-6-4-3-5-7-21/h3-7,19,24-27,42H,8-18,20H2,1-2H3,(H,35,38)(H,40,41)/t24-,25+,26+,27?,32+,33+,34+/m1/s1
• InChIKey: WRSJEUPOJZKNQH-YURYHBLMSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[(1S,2R,10R,11S,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)-3-phenylpropanoic acid
• IUPAC传统名: 2-(4-{2-[(1S,2R,10R,11S,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)-3-phenylpropanoic acid

登记号

• PubChem SID: 164266270
• PubChem CID: 16403257

理论计算性质

• Acid pKa: 3.7635078
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.2322779
• LogD (pH = 7.4): 0.69096214
• Log P: 3.9697268
• 摩尔折射率: 157.7687 cm^3
• 极化性: 62.03796 Å^3
• 极化表面积: 147.07 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