(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol

• ChemBase编号: 72985
• 分子式: C45H74O
• 平均质量: 631.06846
• 单一同位素质量: 630.57396699
• SMILES: OC/C=C(/CC/C=C(\C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C
• Canonical SMILES: OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C
• InChI: InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+
• InChIKey: AFPLNGZPBSKHHQ-MEGGAXOGSA-N

名称和登记号

名称

• IUPAC标准名: (2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol; 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol
• IUPAC传统名: solanesol; 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol
• 别名: Nonaisoprenol; Betulanonaprenol; Solanesol; Solanesol from tobacco; trans-Solanesyl Bromide; (2E,6E,10E,14E,18E,22E,26E,30E)-1-Bromo-3,7,11,15,19,23,27,31,35-nonamethyl-; 2,6,10,14,18,22,26,30,34-hexatriacontanonaene; Solanesyl Bromide

登记号

• CAS号: 13190-97-1; 52610-77-2
• MDL号: MFCD00070279
• PubChem SID: 162037905; 24899813
• PubChem CID: 5477212

理论计算性质

• Acid pKa: 16.330025
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 14.120383
• LogD (pH = 7.4): 14.120383
• Log P: 14.120383
• 摩尔折射率: 217.8003 cm^3
• 极化性: 82.34973 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 25
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Hexanes
• 外观: Light Brown Solid
• 熔点: 26-28°C

安全信息

• 保存条件: -20°C; -20°C Freezer
• 保存注意事项: Light Sensitive
• RTECS编号: MP5366666
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥90% (HPLC)
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C45H74O

详细说明

Selleck Chemicals - S2360

Related research area: Metabolic Disease

Sigma Aldrich - S8754

Biochem/physiol Actions
This C45 isoprenoid alcohol is the most abundant lipid in tobacco leaves. It may be an important precursor of the tumorigenic polynuclear aromatic hydrocarbons of smoke.

Toronto Research Chemicals - S676520

Solanesyl (S676500) derivative, a high molecular weight isoprenoid alcohol isolated from tobacco leaf.

参考文献

• www.springerlink.com/index/3l315l7uv0799473.pdf