1-[(2R,5S,13R,15S)-13-[4-(dimethylamino)phenyl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]ethan-1-one

• ChemBase编号: 187855
• 分子式: C29H41NO2
• 平均质量: 435.64134
• 单一同位素质量: 435.31372956
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)C[C@H](C1C(=O)C)c1ccc(N(C)C)cc1)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3C[C@H](C2C(=O)C)c2ccc(cc2)N(C)C)C)C1)C
• InChI: InChI=1S/C29H41NO2/c1-18(31)27-24(19-6-9-21(10-7-19)30(4)5)17-26-23-11-8-20-16-22(32)12-14-28(20,2)25(23)13-15-29(26,27)3/h6-10,22-27,32H,11-17H2,1-5H3/t22-,23?,24-,25?,26?,27?,28-,29-/m0/s1
• InChIKey: CNXPKARYBROKAV-MTGZMHIGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,5S,13R,15S)-13-[4-(dimethylamino)phenyl]-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,5S,13R,15S)-13-[4-(dimethylamino)phenyl]-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: 164243765
• PubChem CID: 16396907

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.011751
• LogD (pH = 7.4): 5.1088357
• Log P: 5.110225
• 摩尔折射率: 132.8289 cm^3
• 极化性: 51.38118 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds