2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-[(pyridin-3-ylmethyl)carbamoyl]propanoate

• ChemBase编号: 210674
• 分子式: C31H40N2O6
• 平均质量: 536.6591
• 单一同位素质量: 536.28863701
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCc3cnccc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C31H40N2O6/c1-29-12-9-22(34)16-21(29)5-6-23-24(29)10-13-30(2)25(23)11-14-31(30,38)26(35)19-39-28(37)8-7-27(36)33-18-20-4-3-15-32-17-20/h3-4,15-17,23-25,38H,5-14,18-19H2,1-2H3,(H,33,36)/t23-,24+,25+,29+,30+,31+/m1/s1
• InChIKey: BALOCZADKVMOGB-ZNRCXUDMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-[(pyridin-3-ylmethyl)carbamoyl]propanoate
• IUPAC传统名: 2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-[(pyridin-3-ylmethyl)carbamoyl]propanoate

登记号

• PubChem SID: 164266584
• PubChem CID: 16403430

理论计算性质

• Acid pKa: 12.614114
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7009141
• LogD (pH = 7.4): 2.772437
• Log P: 2.7734535
• 摩尔折射率: 145.0269 cm^3
• 极化性: 56.91845 Å^3
• 极化表面积: 122.66 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