(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl 4-methylpentanoate

• ChemBase编号: 119578
• 分子式: C25H38O3
• 平均质量: 386.56742
• 单一同位素质量: 386.28209508
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(C)C)C)C
• Canonical SMILES: CC(CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3/t19?,20?,21?,22?,24-,25-/m0/s1
• InChIKey: PPYHLSBUTAPNGT-BMXVMXCGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 4-methylpentanoate
• IUPAC传统名: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 4-methylpentanoate
• 别名: (10R,13S)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl 4-methylpentanoate

登记号

• PubChem SID: 162107674
• PubChem CID: 16394593

理论计算性质

• Log P: 5.683241
• 摩尔折射率: 111.9588 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
• Acid pKa: 19.086855
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.683241
• LogD (pH = 7.4): 5.683241

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds