(13R,15S)-5,13-bis(acetyloxy)-15-methyl-8-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl acetate

• ChemBase编号: 185161
• 分子式: C24H28O7
• 平均质量: 428.47492
• 单一同位素质量: 428.18350324
• SMILES: [C@@]12(C(C3C(c4c(C(=O)C3)cc(OC(=O)C)cc4)CC2)C[C@H](C1OC(=O)C)OC(=O)C)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)C(=O)CC1C2CC[C@]2(C1C[C@H](C2OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C24H28O7/c1-12(25)29-15-5-6-16-17-7-8-24(4)20(18(17)10-21(28)19(16)9-15)11-22(30-13(2)26)23(24)31-14(3)27/h5-6,9,17-18,20,22-23H,7-8,10-11H2,1-4H3/t17?,18?,20?,22-,23?,24+/m1/s1
• InChIKey: YKXHUDXDHCUGIF-UNKQLQNASA-N

名称和登记号

名称

• IUPAC标准名: (13R,15S)-5,13-bis(acetyloxy)-15-methyl-8-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl acetate
• IUPAC传统名: (13R,15S)-5,13-bis(acetyloxy)-15-methyl-8-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl acetate

登记号

• PubChem SID: 164241071
• PubChem CID: 16396197

理论计算性质

• Acid pKa: 16.37686
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3192995
• LogD (pH = 7.4): 2.3192995
• Log P: 2.3192995
• 摩尔折射率: 109.5072 cm^3
• 极化性: 43.676273 Å^3
• 极化表面积: 95.97 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