(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl (2E)-2,3-diphenylprop-2-enoate

• ChemBase编号: 210087
• 分子式: C42H56O2
• 平均质量: 592.89284
• 单一同位素质量: 592.42803103
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1CCCCCCCC)C)C[C@@H](OC(=O)/C(=C/c1ccccc1)/c1ccccc1)CC2)C
• Canonical SMILES: CCCCCCCC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)/C(=C/c1ccccc1)/c1ccccc1
• InChI: InChI=1S/C42H56O2/c1-4-5-6-7-8-15-20-33-22-24-38-36-23-21-34-30-35(25-27-42(34,3)39(36)26-28-41(33,38)2)44-40(43)37(32-18-13-10-14-19-32)29-31-16-11-9-12-17-31/h9-14,16-19,21,29,33,35-36,38-39H,4-8,15,20,22-28,30H2,1-3H3/b37-29+/t33-,35-,36-,38-,39-,41+,42-/m0/s1
• InChIKey: SLEOSPFLNGKQLW-XMAJNESQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl (2E)-2,3-diphenylprop-2-enoate
• IUPAC传统名: (1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl (2E)-2,3-diphenylprop-2-enoate

登记号

• PubChem SID: 164265997
• PubChem CID: 16403112

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 12.129967
• LogD (pH = 7.4): 12.129967
• Log P: 12.129967
• 摩尔折射率: 184.7411 cm^3
• 极化性: 72.79494 Å^3
• 极化表面积: 26.3 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: Rare Derivatives of Natural Compounds