2-[(2S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),3,6-trien-14-yl]-2-oxoethyl acetate

• ChemBase编号: 186048
• 分子式: C25H30O6
• 平均质量: 426.5021
• 单一同位素质量: 426.20423868
• SMILES: [C@]12([C@@](C(=O)COC(=O)C)(CCC1C1C(=CC2)[C@@]2(C(=CC(=O)C=C2)CC1)C)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@@]1(CCC2[C@]1(C)CC=C1C2CCC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)C
• InChI: InChI=1S/C25H30O6/c1-15(26)30-14-22(29)25(31-16(2)27)12-9-21-19-6-5-17-13-18(28)7-10-23(17,3)20(19)8-11-24(21,25)4/h7-8,10,13,19,21H,5-6,9,11-12,14H2,1-4H3/t19?,21?,23-,24-,25-/m0/s1
• InChIKey: BNPNBAWUHPQBIR-JXEAHHCRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),3,6-trien-14-yl]-2-oxoethyl acetate
• IUPAC传统名: 2-[(2S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),3,6-trien-14-yl]-2-oxoethyl acetate

登记号

• PubChem SID: 164241958
• PubChem CID: 16396454

理论计算性质

• Acid pKa: 15.595969
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0584261
• LogD (pH = 7.4): 3.0584261
• Log P: 3.0584261
• 摩尔折射率: 116.0538 cm^3
• 极化性: 44.836964 Å^3
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 6
• 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