1-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanoyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 186508
• 分子式: C28H39NO6
• 平均质量: 485.61236
• 单一同位素质量: 485.27773797
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)N1C(C(=O)O)CCC1)C)C
• Canonical SMILES: O=C(OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)CCC(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C28H39NO6/c1-27-13-11-18(30)16-17(27)5-6-19-20-7-8-23(28(20,2)14-12-21(19)27)35-25(32)10-9-24(31)29-15-3-4-22(29)26(33)34/h16,19-23H,3-15H2,1-2H3,(H,33,34)/t19?,20?,21?,22?,23?,27-,28-/m0/s1
• InChIKey: NAEFEKWELWZJIA-LSBJDCIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanoyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanoyl)pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164242418
• PubChem CID: 16396600

理论计算性质

• Acid pKa: 3.4726589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3496073
• LogD (pH = 7.4): -0.015815798
• Log P: 3.367558
• 摩尔折射率: 129.4611 cm^3
• 极化性: 51.01578 Å^3
• 极化表面积: 100.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds