4-[(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)methyl]benzoic acid

• ChemBase编号: 210078
• 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)NCc3ccc(C(=O)O)cc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(NCc1ccc(cc1)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/c1-31-14-11-23(35)17-22(31)7-8-24-25(31)12-15-32(2)26(24)13-16-33(32,41)27(36)19-42-29(38)10-9-28(37)34-18-20-3-5-21(6-4-20)30(39)40/h3-6,17,24-26,41H,7-16,18-19H2,1-2H3,(H,34,37)(H,39,40)/t24-,25+,26+,31+,32+,33+/m1/s1
• InChIKey: AYYDQAXFDKMKKS-UUCADZNJSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(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)methyl]benzoic acid
• IUPAC传统名: 4-[(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)methyl]benzoic acid

登记号

• PubChem SID: 164265988
• PubChem CID: 16403106

理论计算性质

• Acid pKa: 4.06523
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.2017426
• LogD (pH = 7.4): 0.52823615
• Log P: 3.6487088
• 摩尔折射率: 154.44 cm^3
• 极化性: 60.171906 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