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

• ChemBase编号: 183377
• 分子式: C20H23BrO3
• 平均质量: 391.29882
• 单一同位素质量: 390.0830566
• SMILES: [C@@]12(C(C3C(c4c(cc(OC(=O)C)cc4)CC3)CC2)C[C@H](C1=O)Br)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)CCC1C2CC[C@]2(C1C[C@H](C2=O)Br)C
• InChI: InChI=1S/C20H23BrO3/c1-11(22)24-13-4-6-14-12(9-13)3-5-16-15(14)7-8-20(2)17(16)10-18(21)19(20)23/h4,6,9,15-18H,3,5,7-8,10H2,1-2H3/t15?,16?,17?,18-,20+/m1/s1
• InChIKey: ZAWRSOOFVJIHLN-BSBOYSKGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239287
• PubChem CID: 16395694

理论计算性质

• Acid pKa: 17.856798
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8888764
• LogD (pH = 7.4): 4.8888764
• Log P: 4.8888764
• 摩尔折射率: 95.7606 cm^3
• 极化性: 37.25993 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 2
• 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