benzyl (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 carbonate

• ChemBase编号: 224220
• 分子式: C35H52O3
• 平均质量: 520.78558
• 单一同位素质量: 520.39164552
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](OC(=O)OCc3ccccc3)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)OCc1ccccc1)C)C
• InChI: InChI=1S/C35H52O3/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-22-28(38-33(36)37-23-26-12-7-6-8-13-26)18-20-34(27,4)32(29)19-21-35(30,31)5/h6-8,12-14,24-25,28-32H,9-11,15-23H2,1-5H3/t25-,28+,29?,30-,31?,32?,34+,35-/m1/s1
• InChIKey: CAAVBJGQPSPUFA-MKFSQKMTSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (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 carbonate
• IUPAC传统名: benzyl (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 carbonate

登记号

• PubChem SID: 164280130
• PubChem CID: 51052205

理论计算性质

• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• LogD (pH = 7.4): 9.8977785
• Log P: 9.8977785
• 摩尔折射率: 156.0042 cm^3
• 极化性: 62.066097 Å^3
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 9.8977785

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds