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

• ChemBase编号: 183994
• 分子式: C36H54O3
• 平均质量: 534.81216
• 单一同位素质量: 534.40729559
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](OC(=O)Oc1c(CC)cccc1)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)Oc1ccccc1CC
• InChI: InChI=1S/C36H54O3/c1-5-7-8-9-10-11-15-27-18-20-31-30-19-17-28-25-29(21-23-36(28,4)32(30)22-24-35(27,31)3)38-34(37)39-33-16-13-12-14-26(33)6-2/h12-14,16-17,27,29-32H,5-11,15,18-25H2,1-4H3/t27?,29-,30?,31?,32?,35+,36-/m0/s1
• InChIKey: OMBFCVGPKRDEAE-JLICAWBMSA-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 2-ethylphenyl carbonate
• 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 2-ethylphenyl carbonate

登记号

• PubChem SID: 164239904
• PubChem CID: 42648529

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 11.104353
• LogD (pH = 7.4): 11.104353
• Log P: 11.104353
• 摩尔折射率: 160.9162 cm^3
• 极化性: 63.81344 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 12
• 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