2-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-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-phenylpropanoic acid

• ChemBase编号: 210370
• 分子式: C34H43NO9
• 平均质量: 609.70652
• 单一同位素质量: 609.29378196
• 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)[C@H](C2)O)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCC(=O)NC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C34H43NO9/c1-32-14-12-22(36)17-21(32)8-9-23-24-13-15-34(43,33(24,2)18-26(37)30(23)32)27(38)19-44-29(40)11-10-28(39)35-25(31(41)42)16-20-6-4-3-5-7-20/h3-7,17,23-26,30,37,43H,8-16,18-19H2,1-2H3,(H,35,39)(H,41,42)/t23-,24-,25?,26-,30+,32-,33-,34-/m0/s1
• InChIKey: QSQUMTHHMINFDZ-BIFFMQPESA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-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-phenylpropanoic acid
• IUPAC传统名: 2-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-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-phenylpropanoic acid

登记号

• PubChem SID: 164266280
• PubChem CID: 16403263

理论计算性质

• Acid pKa: 3.7635078
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 0.9235131
• LogD (pH = 7.4): -0.6178027
• Log P: 2.6609619
• 摩尔折射率: 159.3612 cm^3
• 极化性: 62.68897 Å^3
• 极化表面积: 167.3 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: Isomers
• 分类: Derivatives & analogs of Natural Compounds