(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl 3-{[2-hydroxy-2-(6-methylpyridin-3-yl)ethyl]carbamoyl}propanoate

• ChemBase编号: 189809
• 分子式: C31H42N2O5
• 平均质量: 522.67558
• 单一同位素质量: 522.30937245
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NCC(c1cnc(cc1)C)O)C)C
• Canonical SMILES: O=C(CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)NCC(c1ccc(nc1)C)O
• InChI: InChI=1S/C31H42N2O5/c1-19-4-5-20(17-32-19)26(35)18-33-28(36)10-11-29(37)38-27-9-8-24-23-7-6-21-16-22(34)12-14-30(21,2)25(23)13-15-31(24,27)3/h4-5,16-17,23-27,35H,6-15,18H2,1-3H3,(H,33,36)/t23?,24?,25?,26?,27?,30-,31-/m0/s1
• InChIKey: ZVCSWJZDRZUPCV-HXFDRNRKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-{[2-hydroxy-2-(6-methylpyridin-3-yl)ethyl]carbamoyl}propanoate
• IUPAC传统名: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-{[2-hydroxy-2-(6-methylpyridin-3-yl)ethyl]carbamoyl}propanoate

登记号

• PubChem SID: 164245719
• PubChem CID: 16397358

理论计算性质

• Acid pKa: 13.883224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8218439
• LogD (pH = 7.4): 3.0519888
• Log P: 3.055981
• 摩尔折射率: 144.2032 cm^3
• 极化性: 56.747932 Å^3
• 极化表面积: 105.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds