(2R,10S,15S,17R)-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,14-dione

• ChemBase编号: 206743
• 分子式: C19H26O3
• 平均质量: 302.40794
• 单一同位素质量: 302.18819469
• SMILES: [C@]12(C([C@H]3C([C@@]4(C(=CC(=O)CC4)CC3)C)[C@@H](C1)O)CCC2=O)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1C2[C@H](O)C[C@]2(C1CCC2=O)C)C
• InChI: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14?,15+,17?,18-,19-/m0/s1
• InChIKey: WSCUHXPGYUMQEX-PRRLKRGUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,10S,15S,17R)-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,14-dione
• IUPAC传统名: (2R,10S,15S,17R)-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,14-dione

登记号

• PubChem SID: 164262653
• PubChem CID: 16401681

理论计算性质

• Acid pKa: 14.879148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.620186
• LogD (pH = 7.4): 2.620186
• Log P: 2.620186
• 摩尔折射率: 85.2 cm^3
• 极化性: 33.33251 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 0
• 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