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

• ChemBase编号: 184609
• 分子式: C25H28O3
• 平均质量: 376.48802
• 单一同位素质量: 376.20384476
• SMILES: [C@]12(C(C3C(c4c(cc(OC(=O)c5ccccc5)cc4)CC3)CC1)CCC2O)C
• Canonical SMILES: O=C(c1ccccc1)Oc1ccc2c(c1)CCC1C2CC[C@]2(C1CCC2O)C
• InChI: InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20?,21?,22?,23?,25-/m0/s1
• InChIKey: UYIFTLBWAOGQBI-RRKYFUOXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240519
• PubChem CID: 16396029

理论计算性质

• Acid pKa: 19.377693
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.710502
• LogD (pH = 7.4): 5.710502
• Log P: 5.710502
• 摩尔折射率: 109.7267 cm^3
• 极化性: 42.859024 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 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