(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 benzoate

• ChemBase编号: 107987
• 分子式: C34H50O2
• 平均质量: 490.7596
• 单一同位素质量: 490.38108084
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)c1ccccc1
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1)C)C
• InChI: InChI=1S/C34H50O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-14,23-24,27-31H,9-11,15-22H2,1-5H3/t24-,27+,28+,29-,30+,31+,33+,34-/m1/s1
• InChIKey: UVZUFUGNHDDLRQ-LLHZKFLPSA-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 benzoate; (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 benzoate
• IUPAC传统名: cholesteryl benzoate
• 别名: 胆固醇苯甲酸酯; Cholesteryl benzoate; CHOLESTERYL BENZOATE; 3b-(Benzoyloxy)cholest-5-ene

登记号

• CAS号: 604-32-0
• EC号: 210-064-3
• MDL号: MFCD00003635
• Beilstein号: 3225829
• PubChem SID: 162094124; 24892972; 24856235
• PubChem CID: 2723613
• Chemspider ID: 2005815
• 维基百科标题: Cholesteryl_benzoate

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 9.608189
• LogD (pH = 7.4): 9.608189
• Log P: 9.608189
• 摩尔折射率: 150.4385 cm^3
• 极化性: 59.5323 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 148-150 °C; 148-150 °C(lit.); 149–150 °C
• 比旋光度: [α]20/D -15.0°, c = 2 in chloroform; [α]20/D -15±1°, c = 5% in chloroform

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

产品相关信息

• 纯度: ≥97.0% (HPLC); 95+%; 98%
• 级别: purum
• Empirical Formula (Hill Notation): C34H50O2

详细说明

MP Biomedicals - 05205681

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C75802

包装
25, 100 g in poly bottle