(2S,7S,10S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-1(17)-en-5-one

• ChemBase编号: 184072
• 分子式: C21H30O2
• 平均质量: 314.4617
• 单一同位素质量: 314.2245802
• SMILES: C12=CC[C@]3(C([C@@H]2CC[C@@H]2[C@@]1(CCC(=O)C2)C)CC[C@@H]3C(=O)C)C
• Canonical SMILES: O=C1CC[C@]2([C@H](C1)CC[C@@H]1C2=CC[C@]2(C1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,14,16-18H,4-8,10-12H2,1-3H3/t14-,16-,17+,18?,20-,21+/m0/s1
• InChIKey: BEMDNVDKNPNGEB-QLGNCAEZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,7S,10S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(17)-en-5-one
• IUPAC传统名: (2S,7S,10S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(17)-en-5-one

登记号

• PubChem SID: 164239982
• PubChem CID: 16395879

理论计算性质

• Acid pKa: 19.294302
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7888594
• LogD (pH = 7.4): 3.7888594
• Log P: 3.7888594
• 摩尔折射率: 92.7286 cm^3
• 极化性: 36.39888 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds