(2R,14R,15S)-14-acetyl-2,15-dimethyl-8,13-dimethylidene-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase编号: 184278
• 分子式: C25H32O4
• 平均质量: 396.51918
• 单一同位素质量: 396.2300595
• SMILES: [C@]12([C@@](C(=C)CC1C1C([C@@]3(C(=CC(=O)CC3)C(=C)C1)C)CC2)(OC(=O)C)C(=O)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)C(=C)CC1C2CC[C@]2(C1CC(=C)[C@]2(OC(=O)C)C(=O)C)C)C
• InChI: InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h13,19-20,22H,1-2,7-12H2,3-6H3/t19?,20?,22?,23-,24+,25+/m1/s1
• InChIKey: WJFDQNDYQVFWKP-PQQMIVRBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,14R,15S)-14-acetyl-2,15-dimethyl-8,13-dimethylidene-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC传统名: (2R,14R,15S)-14-acetyl-2,15-dimethyl-8,13-dimethylidene-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate

登记号

• PubChem SID: 164240188
• PubChem CID: 16395932

理论计算性质

• Acid pKa: 17.53713
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8769586
• LogD (pH = 7.4): 3.8769586
• Log P: 3.8769586
• 摩尔折射率: 111.755 cm^3
• 极化性: 44.043472 Å^3
• 极化表面积: 60.44 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: Rare Derivatives of Natural Compounds