(2S,7S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-13-en-5-yl butanoate

• ChemBase编号: 190533
• 分子式: C25H38O3
• 平均质量: 386.56742
• 单一同位素质量: 386.28209508
• SMILES: [C@]12(C(=CCC1C1C([C@@]3([C@H](CC(OC(=O)CCC)CC3)CC1)C)CC2)C(=O)C)C
• Canonical SMILES: CCCC(=O)OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC=C2C(=O)C)C)C
• InChI: InChI=1S/C25H38O3/c1-5-6-23(27)28-18-11-13-24(3)17(15-18)7-8-19-21-10-9-20(16(2)26)25(21,4)14-12-22(19)24/h9,17-19,21-22H,5-8,10-15H2,1-4H3/t17-,18?,19?,21?,22?,24-,25+/m0/s1
• InChIKey: XMMKRJBCWGTPOS-PMPRLLBLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,7S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl butanoate
• IUPAC传统名: (2S,7S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl butanoate

登记号

• PubChem SID: 164246443
• PubChem CID: 16397550

理论计算性质

• Acid pKa: 19.65737
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.4235554
• LogD (pH = 7.4): 5.4235554
• Log P: 5.4235554
• 摩尔折射率: 112.162 cm^3
• 极化性: 44.455315 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds