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

• ChemBase编号: 210742
• 分子式: C32H52O2
• 平均质量: 468.75408
• 单一同位素质量: 468.3967309
• 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\C)/C)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\C)/C
• InChI: InChI=1S/C32H52O2/c1-6-8-9-10-11-12-13-24-15-17-28-27-16-14-25-22-26(34-30(33)23(3)7-2)18-20-32(25,5)29(27)19-21-31(24,28)4/h7,14,24,26-29H,6,8-13,15-22H2,1-5H3/b23-7-/t24-,26-,27-,28-,29-,31+,32-/m0/s1
• InChIKey: WXCCRMLNFFAMJC-NTEIRYTMSA-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 (2Z)-2-methylbut-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 (2Z)-2-methylbut-2-enoate

登记号

• PubChem SID: 164266652
• PubChem CID: 16403466

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 9.640925
• LogD (pH = 7.4): 9.640925
• Log P: 9.640925
• 摩尔折射率: 144.5511 cm^3
• 极化性: 57.081104 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 10
• 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