(15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl pentanoate

• ChemBase编号: 184169
• 分子式: C23H32O3
• 平均质量: 356.49838
• 单一同位素质量: 356.23514488
• SMILES: [C@@]12(C(C3C(c4c(CC3)cc(cc4)O)CC2)CCC1OC(=O)CCCC)C
• Canonical SMILES: CCCCC(=O)OC1CCC2[C@]1(C)CCC1C2CCc2c1ccc(c2)O
• InChI: InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18?,19?,20?,21?,23-/m0/s1
• InChIKey: RSEPBGGWRJCQGY-LUKFGJPWSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl pentanoate
• IUPAC传统名: (15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl pentanoate

登记号

• PubChem SID: 164240079
• PubChem CID: 16395904

理论计算性质

• Acid pKa: 10.327061
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.7762933
• LogD (pH = 7.4): 5.7757893
• Log P: 5.7763
• 摩尔折射率: 102.8851 cm^3
• 极化性: 40.661385 Å^3
• 极化表面积: 46.53 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