2-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)-3-methylbutanoic acid

• ChemBase编号: 193654
• 分子式: C28H41NO6
• 平均质量: 487.62824
• 单一同位素质量: 487.29338804
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NC(C(=O)O)C(C)C)C)C
• Canonical SMILES: O=C(NC(C(=O)O)C(C)C)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C28H41NO6/c1-16(2)25(26(33)34)29-23(31)9-10-24(32)35-22-8-7-20-19-6-5-17-15-18(30)11-13-27(17,3)21(19)12-14-28(20,22)4/h15-16,19-22,25H,5-14H2,1-4H3,(H,29,31)(H,33,34)/t19?,20?,21?,22?,25?,27-,28-/m0/s1
• InChIKey: FFOFTYSLCWUXBX-BCECDFIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(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-oxobutanamido)-3-methylbutanoic acid
• IUPAC传统名: 2-(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-oxobutanamido)-3-methylbutanoic acid

登记号

• PubChem SID: 164249564
• PubChem CID: 16398155

理论计算性质

• Acid pKa: 3.5997074
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.086739
• LogD (pH = 7.4): 0.63924307
• Log P: 3.9823878
• 摩尔折射率: 130.7676 cm^3
• 极化性: 51.73534 Å^3
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds