1-{[(2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]sulfanyl}nonan-1-one

• ChemBase编号: 182663
• 分子式: C36H62OS
• 平均质量: 542.94188
• 单一同位素质量: 542.4521376
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](SC(=O)CCCCCCCC)CC2)C
• Canonical SMILES: CCCCCCCCC(=O)S[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2CCCCCCCC)C)C1)C
• InChI: InChI=1S/C36H62OS/c1-5-7-9-11-13-15-17-28-20-22-32-31-21-19-29-27-30(38-34(37)18-16-14-12-10-8-6-2)23-25-36(29,4)33(31)24-26-35(28,32)3/h19,28,30-33H,5-18,20-27H2,1-4H3/t28?,30-,31?,32?,33?,35+,36-/m0/s1
• InChIKey: BKCYYMDZDGYUTL-SBLAIGBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]sulfanyl}nonan-1-one
• IUPAC传统名: 1-{[(2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]sulfanyl}nonan-1-one

登记号

• PubChem SID: 164238573
• PubChem CID: 16395501

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 11.784135
• LogD (pH = 7.4): 11.784135
• Log P: 11.784135
• 摩尔折射率: 168.4998 cm^3
• 极化性: 67.13617 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 16
• 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