decyl {[(2R,5S,15R)-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]sulfanyl}formate

• ChemBase编号: 224105
• 分子式: C38H66O2S
• 平均质量: 586.99444
• 单一同位素质量: 586.47835235
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](SC(=O)OCCCCCCCCCC)CC4)C)CC2)CCC1C(CCCC(C)C)C)C
• Canonical SMILES: CCCCCCCCCCOC(=O)S[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2C(CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C38H66O2S/c1-7-8-9-10-11-12-13-14-26-40-36(39)41-31-22-24-37(5)30(27-31)18-19-32-34-21-20-33(29(4)17-15-16-28(2)3)38(34,6)25-23-35(32)37/h18,28-29,31-35H,7-17,19-27H2,1-6H3/t29?,31-,32?,33?,34?,35?,37-,38+/m0/s1
• InChIKey: GBZGWSBLYQDGKR-GWNSABSXSA-N

名称和登记号

名称

• IUPAC标准名: decyl {[(2R,5S,15R)-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]sulfanyl}formate
• IUPAC传统名: decyl {[(2R,5S,15R)-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]sulfanyl}formate

登记号

• PubChem SID: 164280015
• PubChem CID: 51052094

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 12.71169
• LogD (pH = 7.4): 12.71169
• Log P: 12.71169
• 摩尔折射率: 179.2653 cm^3
• 极化性: 71.50151 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 17
• 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