(2R,13R,15S)-14-acetyl-13-ethyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 183007
• 分子式: C23H34O2
• 平均质量: 342.51486
• 单一同位素质量: 342.25588033
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)C[C@H](C1C(=O)C)CC)C
• Canonical SMILES: CC[C@@H]1CC2[C@](C1C(=O)C)(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C23H34O2/c1-5-15-12-20-18-7-6-16-13-17(25)8-10-22(16,3)19(18)9-11-23(20,4)21(15)14(2)24/h13,15,18-21H,5-12H2,1-4H3/t15-,18?,19?,20?,21?,22+,23+/m1/s1
• InChIKey: MXMFBDWUIIDGDY-TYORRSEESA-N

名称和登记号

名称

• IUPAC标准名: (2R,13R,15S)-14-acetyl-13-ethyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: (2R,13R,15S)-14-acetyl-13-ethyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

登记号

• PubChem SID: 164238917
• PubChem CID: 16395589

理论计算性质

• Acid pKa: 18.903906
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8801923
• LogD (pH = 7.4): 4.8801923
• Log P: 4.8801923
• 摩尔折射率: 101.8549 cm^3
• 极化性: 40.086826 Å^3
• 极化表面积: 34.14 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: Rare Derivatives of Natural Compounds