(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 nonanoate

• ChemBase编号: 126555
• 分子式: C36H62O2
• 平均质量: 526.87628
• 单一同位素质量: 526.47498122
• SMILES: O=C(O[C@@H]1CC2=CC[C@@H]3[C@H](CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C)[C@@]2(C)CC1)CCCCCCCC
• Canonical SMILES: CCCCCCCCC(=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/C36H62O2/c1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35/h17,26-27,29-33H,7-16,18-25H2,1-6H3/t27-,29+,30+,31-,32+,33+,35+,36-/m1/s1
• InChIKey: WCLNGBQPTVENHV-MKQVXYPISA-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 nonanoate
• IUPAC传统名: cholesteryl nonanoate
• 别名: 胆甾-5-烯-3-醇(3β)壬酸酯; 胆甾烯基壬酸酯; 胆甾醇壬酸酯; 胆固醇壬酸酯; Cholesteryl nonanoate; cholesteryl pelargonate; 3β-cholest-5-en-3-ol nonaoate; cholest-5-ene-3-β-yl nonanoate; Cholesteryl nonanoate; 3β-Hydroxy-5-cholestene 3-nonanoate; 5-Cholesten-3β-ol 3-nonanoate; Cholesteryl pelargonate; Nonanoic acid cholesteryl ester; Cholesteryl nonanoate

登记号

• CAS号: 1182-66-7
• EC号: 214-658-3
• MDL号: MFCD00003643
• Beilstein号: 3179820
• PubChem SID: 162220887; 24892993
• PubChem CID: 2723614
• Chemspider ID: 2005816
• 维基百科标题: Cholesteryl_nonanoate

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 10.921963
• LogD (pH = 7.4): 10.921963
• Log P: 10.921963
• 摩尔折射率: 162.0009 cm^3
• 极化性: 64.70043 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Insoluble in water
• 外观: White crystals
• 熔点: 74-77 °C(lit.); 75-79°C; 77 - 82 °C
• 比旋光度: [α]25/D -30°, c = 2 in chloroform; -30 (c=5 in chloroform)
• 转变温度: cholesteric phase to isotropic phase 90 °C; crystalline phase to smectic phase 77.5 °C; smectic phase to cholesteric phase 79 °C

安全信息

• 德国WGK号: 3
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C36H62O2

详细说明

Sigma Aldrich - C78801

包装
100 g in poly bottle