1-[(2R,13R,15S)-13-(dimethylamino)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]ethan-1-one

• ChemBase编号: 184654
• 分子式: C23H37NO2
• 平均质量: 359.54538
• 单一同位素质量: 359.28242943
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(CC4)O)C)CC2)C[C@H](C1C(=O)C)N(C)C)C
• Canonical SMILES: OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3C[C@H](C2C(=O)C)N(C)C)C)C1)C
• InChI: InChI=1S/C23H37NO2/c1-14(25)21-20(24(4)5)13-19-17-7-6-15-12-16(26)8-10-22(15,2)18(17)9-11-23(19,21)3/h6,16-21,26H,7-13H2,1-5H3/t16?,17?,18?,19?,20-,21?,22+,23+/m1/s1
• InChIKey: KIIFJDKQTHOFGN-VNSAABAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,13R,15S)-13-(dimethylamino)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]ethan-1-one
• IUPAC传统名: 1-[(2R,13R,15S)-13-(dimethylamino)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]ethanone

登记号

• PubChem SID: 164240564
• PubChem CID: 16396044

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2638774
• LogD (pH = 7.4): 1.1685927
• Log P: 3.059294
• 摩尔折射率: 106.999 cm^3
• 极化性: 42.16033 Å^3
• 极化表面积: 40.54 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