(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-ol

• ChemBase编号: 104262
• 分子式: C30H50O
• 平均质量: 426.7174
• 单一同位素质量: 426.38616622
• SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@@H]3[C@]4(CC[C@@H](C([C@@H]4CC[C@]3([C@@]1(CC2)C)C)(C)C)O)C)C
• Canonical SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C
• InChI: InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1
• InChIKey: MQYXUWHLBZFQQO-QGTGJCAVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-ol; (1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosan-17-ol
• IUPAC传统名: lupeol
• 别名: 20(29)-羽扇烯-3β-醇; 3β-羟基-20(29)-羽扇烯; 羽扇醇; 羽扇豆醇; 20(29)-Lupen-3β-ol; 3β-Hydroxy-20(29)-lupene; Lupeol; (3β,13ξ)-Lup-20(29)-en-3-ol; Clerodol; Monogynol B; Farganasterol; Fagarasterol; 3β-Hydroxy-20[29]-lupene; 20[29]-Lupen-3β-ol; LUPEOL; Lup-20(29)-en-3-ol

登记号

• CAS号: 545-47-1
• EC号: 208-889-9
• MDL号: MFCD00017351
• PubChem SID: 24896410; 162091434
• PubChem CID: 259846
• CHEMBL: 289191
• Chemspider ID: 23089061
• 维基百科标题: Lupeol

理论计算性质

• Acid pKa: 19.489433
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.448046
• LogD (pH = 7.4): 7.4480467
• Log P: 7.4480467
• 摩尔折射率: 130.9083 cm^3
• 极化性: 52.777435 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder

安全信息

• 保存条件: 2-8°C
• RTECS编号: OK5763000
• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥90.0% (GC); ≥94%; 98.5
• 级别: analytical standard
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C30H50O

详细说明

MP Biomedicals - 02155274

(Fagarasterol; 3β-Hydroxy-20[29]-lupene; 20[29]-Lupen-3β-ol) Crystalline

Sigma Aldrich - L5632

包装
25, 100 mg in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. L5632.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.