N-[(2R,13R,15S)-5-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]acetamide

• ChemBase编号: 183064
• 分子式: C22H35NO2
• 平均质量: 345.5188
• 单一同位素质量: 345.26677937
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(CC4)O)C)CC2)C[C@H](C1NC(=O)C)C)C
• Canonical SMILES: CC(=O)NC1[C@H](C)CC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)O
• InChI: InChI=1S/C22H35NO2/c1-13-11-19-17-6-5-15-12-16(25)7-9-21(15,3)18(17)8-10-22(19,4)20(13)23-14(2)24/h5,13,16-20,25H,6-12H2,1-4H3,(H,23,24)/t13-,16?,17?,18?,19?,20?,21+,22+/m1/s1
• InChIKey: LGGHTNIMFTVTOB-VWJBPWTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,13R,15S)-5-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]acetamide
• IUPAC传统名: N-[(2R,13R,15S)-5-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]acetamide

登记号

• PubChem SID: 164238974
• PubChem CID: 16395605

理论计算性质

• Acid pKa: 16.027634
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.875108
• LogD (pH = 7.4): 2.875115
• Log P: 2.875115
• 摩尔折射率: 101.0541 cm^3
• 极化性: 39.92114 Å^3
• 极化表面积: 49.33 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