2-[(1S,2R,10R,11S,13R,14S,15S)-13-(acetyloxy)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl acetate

• ChemBase编号: 208336
• 分子式: C25H34O7
• 平均质量: 446.53326
• 单一同位素质量: 446.23045343
• SMILES: [C@]12([C@]([C@@H](C[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)OC(=O)C)(C(=O)COC(=O)C)O)C
• Canonical SMILES: CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@]1(O)C(=O)COC(=O)C)(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C25H34O7/c1-14(26)31-13-21(29)25(30)22(32-15(2)27)12-20-18-6-5-16-11-17(28)7-9-23(16,3)19(18)8-10-24(20,25)4/h11,18-20,22,30H,5-10,12-13H2,1-4H3/t18-,19+,20+,22-,23+,24+,25-/m1/s1
• InChIKey: GRCWXHPFQUZOFQ-WFTCPIGBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2R,10R,11S,13R,14S,15S)-13-(acetyloxy)-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 acetate
• IUPAC传统名: 2-[(1S,2R,10R,11S,13R,14S,15S)-13-(acetyloxy)-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 acetate

登记号

• PubChem SID: 164264246
• PubChem CID: 14102269

理论计算性质

• Acid pKa: 11.736135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3912783
• LogD (pH = 7.4): 2.3912585
• Log P: 2.3912785
• 摩尔折射率: 115.472 cm^3
• 极化性: 45.97951 Å^3
• 极化表面积: 106.97 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