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 2,2-dimethylpropanoate

• ChemBase编号: 209767
• 分子式: C26H38O5
• 平均质量: 430.57692
• 单一同位素质量: 430.27192432
• SMILES: [C@]12([C@@](C(=O)COC(=O)C(C)(C)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)COC(=O)C(C)(C)C)C)C
• InChI: InChI=1S/C26H38O5/c1-23(2,3)22(29)31-15-21(28)26(30)13-10-20-18-7-6-16-14-17(27)8-11-24(16,4)19(18)9-12-25(20,26)5/h14,18-20,30H,6-13,15H2,1-5H3/t18-,19+,20+,24+,25+,26+/m1/s1
• InChIKey: PXMGRYNNBNVZGO-COJLFNMRSA-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 2,2-dimethylpropanoate
• 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 2,2-dimethylpropanoate

登记号

• PubChem SID: 164265677
• PubChem CID: 11876394

理论计算性质

• Acid pKa: 12.616962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.824593
• LogD (pH = 7.4): 4.82459
• Log P: 4.824593
• 摩尔折射率: 118.6614 cm^3
• 极化性: 46.996998 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 5
• 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