(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl tetradecanoate

• ChemBase编号: 210519
• 分子式: C41H72O2
• 平均质量: 597.00918
• 单一同位素质量: 596.55323154
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1CCCCCCCC)C)C[C@@H](OC(=O)CCCCCCCCCCCCC)CC2)C
• Canonical SMILES: CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2CCCCCCCC)C)C1)C
• InChI: InChI=1S/C41H72O2/c1-5-7-9-11-13-14-15-16-17-19-21-23-39(42)43-35-28-30-41(4)34(32-35)24-26-36-37-27-25-33(22-20-18-12-10-8-6-2)40(37,3)31-29-38(36)41/h24,33,35-38H,5-23,25-32H2,1-4H3/t33-,35-,36-,37-,38-,40+,41-/m0/s1
• InChIKey: GKLODRKAVQZDTM-DBCRZABCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl tetradecanoate
• IUPAC传统名: (1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl tetradecanoate

登记号

• PubChem SID: 164266429
• PubChem CID: 16403331

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 13.459905
• LogD (pH = 7.4): 13.459905
• Log P: 13.459905
• 摩尔折射率: 185.1107 cm^3
• 极化性: 73.931076 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 21
• 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