(2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl tridecanoate

• ChemBase编号: 183176
• 分子式: C40H70O2
• 平均质量: 582.9826
• 单一同位素质量: 582.53758148
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](OC(=O)CCCCCCCCCCCC)CC2)C
• Canonical SMILES: CCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2CCCCCCCC)C)C1)C
• InChI: InChI=1S/C40H70O2/c1-5-7-9-11-13-14-15-16-18-20-22-38(41)42-34-27-29-40(4)33(31-34)23-25-35-36-26-24-32(21-19-17-12-10-8-6-2)39(36,3)30-28-37(35)40/h23,32,34-37H,5-22,24-31H2,1-4H3/t32?,34-,35?,36?,37?,39+,40-/m0/s1
• InChIKey: IICXHZZUMLIVPU-SPPXLWNJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl tridecanoate
• IUPAC传统名: (2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl tridecanoate

登记号

• PubChem SID: 164239086
• PubChem CID: 16395634

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 13.015336
• LogD (pH = 7.4): 13.015336
• Log P: 13.015336
• 摩尔折射率: 180.5097 cm^3
• 极化性: 72.084854 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 20
• 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