2-[(1S,2R,10S,11S,15S,17S)-17-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6,13-trien-14-yl]-2-oxoethyl acetate

• ChemBase编号: 207898
• 分子式: C25H30O6
• 平均质量: 426.5021
• 单一同位素质量: 426.20423868
• SMILES: [C@]12(C(=CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)OC(=O)C)C(=O)COC(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@]2(C)C(=CC[C@H]2[C@H]2[C@H]1[C@@]1(C)C=CC(=O)C=C1CC2)C(=O)COC(=O)C
• InChI: InChI=1S/C25H30O6/c1-14(26)30-13-21(29)20-8-7-19-18-6-5-16-11-17(28)9-10-24(16,3)23(18)22(31-15(2)27)12-25(19,20)4/h8-11,18-19,22-23H,5-7,12-13H2,1-4H3/t18-,19-,22-,23+,24-,25-/m0/s1
• InChIKey: JZPSRZBVUXAFOV-RQDINUAWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2R,10S,11S,15S,17S)-17-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-trien-14-yl]-2-oxoethyl acetate
• IUPAC传统名: 2-[(1S,2R,10S,11S,15S,17S)-17-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-trien-14-yl]-2-oxoethyl acetate

登记号

• PubChem SID: 164263808
• PubChem CID: 12852534

理论计算性质

• Acid pKa: 17.42701
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7530537
• LogD (pH = 7.4): 2.7530537
• Log P: 2.7530537
• 摩尔折射率: 116.2722 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