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

• ChemBase编号: 181070
• 分子式: C24H37NO3
• 平均质量: 387.55548
• 单一同位素质量: 387.27734405
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)C)CC4)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)OC(=O)C
• InChI: InChI=1S/C24H37NO3/c1-14-12-21-19-7-6-17-13-18(28-16(3)27)8-10-23(17,4)20(19)9-11-24(21,5)22(14)25-15(2)26/h6,14,18-22H,7-13H2,1-5H3,(H,25,26)/t14-,18?,19?,20?,21?,22?,23+,24+/m1/s1
• InChIKey: UORSHAGGYHADPG-ZZRJQQDJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164236980
• PubChem CID: 16395121

理论计算性质

• Acid pKa: 16.027634
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3162334
• LogD (pH = 7.4): 3.3162403
• Log P: 3.3162403
• 摩尔折射率: 110.2056 cm^3
• 极化性: 43.747456 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 3
• 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