(2R,5S,10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl formate

• ChemBase编号: 205292
• 分子式: C28H46O2
• 平均质量: 414.66364
• 单一同位素质量: 414.34978071
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@H](CC4)OC=O)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: O=CO[C@H]1CC[C@]2(C(=CC[C@@H]3C2CC[C@]2(C3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C28H46O2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-29)13-15-27(21,4)26(23)14-16-28(24,25)5/h9,18-20,22-26H,6-8,10-17H2,1-5H3/t20-,22+,23+,24-,25?,26?,27+,28-/m1/s1
• InChIKey: YEYCQJVCAMFWCO-WSZXRSFPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5S,10S,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 formate
• IUPAC传统名: (2R,5S,10S,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 formate

登记号

• PubChem SID: 164261202
• PubChem CID: 51052087

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.505316
• LogD (pH = 7.4): 7.505316
• Log P: 7.505316
• 摩尔折射率: 125.2775 cm^3
• 极化性: 49.934696 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 7
• 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