(2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl benzoate

• ChemBase编号: 224106
• 分子式: C34H50O2
• 平均质量: 490.7596
• 单一同位素质量: 490.38108084
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](OC(=O)c3ccccc3)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1)C)C
• InChI: InChI=1S/C34H50O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-14,23-24,27-31H,9-11,15-22H2,1-5H3/t24-,27+,28?,29-,30?,31?,33+,34-/m1/s1
• InChIKey: UVZUFUGNHDDLRQ-BCVXUJIASA-N

名称和登记号

名称

• IUPAC标准名: (2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl benzoate
• IUPAC传统名: (2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl benzoate

登记号

• PubChem SID: 164280016
• PubChem CID: 51052095

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 9.608189
• LogD (pH = 7.4): 9.608189
• Log P: 9.608189
• 摩尔折射率: 150.4385 cm^3
• 极化性: 59.5323 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 8
• 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