(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 octadec-9-en-1-yl carbonate

• ChemBase编号: 126556
• 分子式: C46H80O3
• 平均质量: 681.1256
• 单一同位素质量: 680.61074642
• SMILES: O=C(OCCCCCCCC/C=C/CCCCCCCC)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
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCCOC(=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/C46H80O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-48-44(47)49-39-30-32-45(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)46(42,6)33-31-43(40)45/h14-15,26,36-37,39-43H,7-13,16-25,27-35H2,1-6H3/t37-,39+,40+,41-,42+,43+,45+,46-/m1/s1
• InChIKey: XMPIMLRYNVGZIA-TVDLSCFRSA-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 octadec-9-en-1-yl carbonate
• IUPAC传统名: (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 octadec-9-en-1-yl carbonate
• 别名: 胆固醇油酰基碳酸酯; 胆固醇油醇碳酸酯; 胆甾烯基油酰基碳酸酯; 胆甾醇油酰基碳酸酯; 胆固醇油烯基碳酸酯; 3β-Hydroxy-5-cholestene 3-oleyl carbonate; 5-Cholesten-3β-ol 3-oleyl carbonate; 5-Cholesten-3-yl 9-octadecenyl carbonate; Cholesterol 9-octadecenyl carbonate; Cholesteryl oleyl carbonate; Cholesteryl oleyl carbonate

登记号

• CAS号: 17110-51-9
• EC号: 241-179-7
• MDL号: MFCD00003634
• PubChem SID: 162220888; 24849095
• PubChem CID: 6508673; 6364539
• Chemspider ID: 4895486
• 维基百科标题: Cholesteryl_oleyl_carbonate

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 15.359244
• LogD (pH = 7.4): 15.359244
• Log P: 15.359244
• 摩尔折射率: 210.7958 cm^3
• 极化性: 83.58518 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

分子性质

理化性质

• 闪点: >113 °C; >235.4 °F
• 比旋光度: [α]27/D -22°, c = 2 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

• Empirical Formula (Hill Notation): C46H80O3

详细说明

Sigma Aldrich - 151157

包装
25 g in poly bottle