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

• ChemBase编号: 184904
• 分子式: C37H56O3
• 平均质量: 548.83874
• 单一同位素质量: 548.42294565
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](OC(=O)C(Oc1ccccc1)CC)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C(Oc1ccccc1)CC
• InChI: InChI=1S/C37H56O3/c1-5-7-8-9-10-12-15-27-19-21-32-31-20-18-28-26-30(22-24-37(28,4)33(31)23-25-36(27,32)3)40-35(38)34(6-2)39-29-16-13-11-14-17-29/h11,13-14,16-18,27,30-34H,5-10,12,15,19-26H2,1-4H3/t27?,30-,31?,32?,33?,34?,36+,37-/m0/s1
• InChIKey: LHYSLMYPHSEIKW-LIJHRLLISA-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-phenoxybutanoate
• 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-phenoxybutanoate

登记号

• PubChem SID: 164240814
• PubChem CID: 16396121

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 10.4773035
• LogD (pH = 7.4): 10.4773035
• Log P: 10.4773035
• 摩尔折射率: 164.8528 cm^3
• 极化性: 65.745544 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 13
• 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