1-{[(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]sulfanyl}dodecan-1-one

• ChemBase编号: 207905
• 分子式: C39H68OS
• 平均质量: 585.02162
• 单一同位素质量: 584.4990878
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1CCCCCCCC)C)C[C@@H](SC(=O)CCCCCCCCCCC)CC2)C
• Canonical SMILES: CCCCCCCCCCCC(=O)S[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/C39H68OS/c1-5-7-9-11-13-14-15-17-19-21-37(40)41-33-26-28-39(4)32(30-33)22-24-34-35-25-23-31(20-18-16-12-10-8-6-2)38(35,3)29-27-36(34)39/h22,31,33-36H,5-21,23-30H2,1-4H3/t31-,33-,34-,35-,36-,38+,39-/m0/s1
• InChIKey: QZALWVBUDXNDDH-HFGOEAQHSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(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]sulfanyl}dodecan-1-one
• IUPAC传统名: 1-{[(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]sulfanyl}dodecan-1-one

登记号

• PubChem SID: 164263815
• PubChem CID: 16401982

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 13.117841
• LogD (pH = 7.4): 13.117841
• Log P: 13.117841
• 摩尔折射率: 182.3028 cm^3
• 极化性: 72.67549 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 19
• 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