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-methylpentanoic acid

• ChemBase编号: 193608
• 分子式: C29H43NO6
• 平均质量: 501.65482
• 单一同位素质量: 501.3090381
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NC(C(=O)O)C(CC)C)C)C
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C29H43NO6/c1-5-17(2)26(27(34)35)30-24(32)10-11-25(33)36-23-9-8-21-20-7-6-18-16-19(31)12-14-28(18,3)22(20)13-15-29(21,23)4/h16-17,20-23,26H,5-15H2,1-4H3,(H,30,32)(H,34,35)/t17?,20?,21?,22?,23?,26?,28-,29-/m0/s1
• InChIKey: DLEAMLICSMSRRZ-GVTJQDBJSA-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-methylpentanoic 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-methylpentanoic acid

登记号

• PubChem SID: 164249518
• PubChem CID: 16398144

理论计算性质

• Acid pKa: 3.6784914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6073644
• LogD (pH = 7.4): 1.1129425
• Log P: 4.426956
• 摩尔折射率: 135.3686 cm^3
• 极化性: 53.571274 Å^3
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 9
• 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