(2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 2-chloro-3-methylbutanoate

• ChemBase编号: 184509
• 分子式: C32H53ClO2
• 平均质量: 505.21502
• 单一同位素质量: 504.37340862
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](OC(=O)C(Cl)C(C)C)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C(C(C)C)Cl
• InChI: InChI=1S/C32H53ClO2/c1-6-7-8-9-10-11-12-23-14-16-27-26-15-13-24-21-25(35-30(34)29(33)22(2)3)17-19-32(24,5)28(26)18-20-31(23,27)4/h13,22-23,25-29H,6-12,14-21H2,1-5H3/t23?,25-,26?,27?,28?,29?,31+,32-/m0/s1
• InChIKey: FOKBFEZNNMIQGR-AJKRUXMRSA-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-chloro-3-methylbutanoate
• 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-chloro-3-methylbutanoate

登记号

• PubChem SID: 164240419
• PubChem CID: 16395995

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 9.862717
• LogD (pH = 7.4): 9.862717
• Log P: 9.862717
• 摩尔折射率: 148.1155 cm^3
• 极化性: 59.102894 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 11
• 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