(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl hexadecanoate

• ChemBase编号: 107974
• 分子式: C43H76O2
• 平均质量: 625.06234
• 单一同位素质量: 624.58453167
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1
• InChIKey: BBJQPKLGPMQWBU-JADYGXMDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl hexadecanoate; (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl hexadecanoate
• IUPAC传统名: cholesteryl palmitate
• 别名: 5-Cholestene 3-palmitate; Cholesteryl palmitate; CHOLESTERYL PALMITATE

登记号

• CAS号: 601-34-3
• EC号: 210-002-5
• MDL号: MFCD00003638
• Beilstein号: 2342867
• PubChem SID: 162093934; 24892834
• PubChem CID: 246520

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 14.033943
• LogD (pH = 7.4): 14.033943
• Log P: 14.033943
• 摩尔折射率: 194.2079 cm^3
• 极化性: 77.62363 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: 74-77 °C; 74-77 °C(lit.)
• 比旋光度: [α]20/D -25±1°, c = 5% in chloroform; [α]27/D -24°, c = 2 in chloroform
• 转变温度: cholesteric phase to isotropic phase 83 °C; cholesteric phase to smectic phase 78.5 °C; crystalline phase to cholesteric phase 79 °C

安全信息

• 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: ≥98% (HPLC; detection at 205 nm); 97%
• 级别: purum
• Empirical Formula (Hill Notation): C43H76O2

详细说明

MP Biomedicals - 05205642

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C6072

包装
1, 10 g in poly bottle

Sigma Aldrich - C78607

包装
10, 25 g in glass bottle