2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl octadeca-9,12-dienoate

• ChemBase编号: 102171
• 分子式: C45H76O2
• 平均质量: 649.08374
• 单一同位素质量: 648.58453167
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C
• Canonical SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3
• InChIKey: NAACPBBQTFFYQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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 octadeca-9,12-dienoate; 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl octadeca-9,12-dienoate
• IUPAC传统名: 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 octadeca-9,12-dienoate; 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl octadeca-9,12-dienoate
• 别名: 胆甾烯基亚油酸酯; 3β-Hydroxy-5-cholestene 3-linolelaidate; 5-Cholesten-3β-ol 3-linolelaidate; Cholesteryl 9,12-octadecadienoate; Cholesteryl linolelaidate; CHOLESTERYL LINOLEATE

登记号

• CAS号: 604-33-1; 70190-89-5
• EC号: 210-065-9
• MDL号: MFCD00069469
• PubChem SID: 162088181; 24892960
• PubChem CID: 6379755

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 14.199237
• LogD (pH = 7.4): 14.199237
• Log P: 14.199237
• 摩尔折射率: 205.6431 cm^3
• 极化性: 80.84806 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

理化性质

• 熔点: 39-41°C

安全信息

• 保存条件: -20°C
• 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: >99%
• Empirical Formula (Hill Notation): C45H76O2

详细说明

MP Biomedicals - 02100444

Purity: >99%
Sealed in glass under vacuum.
White waxy crystalline solid.
Mesomorphic liquid crystal.

Sigma Aldrich - C7384

包装
Sealed ampule.