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)-2-phenylacetic acid

• ChemBase编号: 208881
• 分子式: C33H41NO8
• 平均质量: 579.68054
• 单一同位素质量: 579.28321728
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)c3ccccc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C33H41NO8/c1-31-15-12-22(35)18-21(31)8-9-23-24(31)13-16-32(2)25(23)14-17-33(32,41)26(36)19-42-28(38)11-10-27(37)34-29(30(39)40)20-6-4-3-5-7-20/h3-7,18,23-25,29,41H,8-17,19H2,1-2H3,(H,34,37)(H,39,40)/t23-,24+,25+,29?,31+,32+,33+/m1/s1
• InChIKey: AAWBDGGLUFHFCY-XEYDOSNPSA-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)-2-phenylacetic acid
• IUPAC传统名: (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)(phenyl)acetic acid

登记号

• PubChem SID: 164264791
• PubChem CID: 16402479

理论计算性质

• Acid pKa: 3.5951753
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.7810526
• LogD (pH = 7.4): 0.33634377
• Log P: 3.6810656
• 摩尔折射率: 153.0137 cm^3
• 极化性: 60.199566 Å^3
• 极化表面积: 147.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds