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 pentanoate

• ChemBase编号: 209300
• 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)CCCC)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: CCCCC(=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/C26H38O5/c1-4-5-6-23(29)31-16-22(28)26(30)14-11-21-19-8-7-17-15-18(27)9-12-24(17,2)20(19)10-13-25(21,26)3/h15,19-21,30H,4-14,16H2,1-3H3/t19-,20+,21+,24+,25+,26+/m1/s1
• InChIKey: MNUBULQALPTXLU-MTVQHZRTSA-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 pentanoate
• 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 pentanoate

登记号

• PubChem SID: 164265210
• PubChem CID: 11876357

理论计算性质

• Acid pKa: 12.61695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.61473
• LogD (pH = 7.4): 4.614727
• Log P: 4.61473
• 摩尔折射率: 118.7879 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: 7
• 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