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

• ChemBase编号: 193562
• 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)CC(C)C)C)C
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C29H43NO6/c1-17(2)15-23(27(34)35)30-25(32)9-10-26(33)36-24-8-7-21-20-6-5-18-16-19(31)11-13-28(18,3)22(20)12-14-29(21,24)4/h16-17,20-24H,5-15H2,1-4H3,(H,30,32)(H,34,35)/t20?,21?,22?,23?,24?,28-,29-/m0/s1
• InChIKey: LTTOESVXABLSII-ZAXRVODQSA-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)-4-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)-4-methylpentanoic acid

登记号

• PubChem SID: 164249472
• PubChem CID: 16398136

理论计算性质

• Acid pKa: 3.6821861
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5329833
• LogD (pH = 7.4): 1.0364386
• Log P: 4.349003
• 摩尔折射率: 135.4456 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