(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic acid

• ChemBase编号: 155625
• 分子式: C20H28O4
• 平均质量: 332.43392
• 单一同位素质量: 332.19875938
• SMILES: CC(C)c1cc2c(c(c1O)O)[C@]1(CCCC([C@@H]1CC2)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCC([C@@H]2CCc2c1c(O)c(c(c2)C(C)C)O)(C)C
• InChI: InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1
• InChIKey: QRYRORQUOLYVBU-VBKZILBWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic acid
• IUPAC传统名: salvin
• 别名: Carnosic acid from Rosmarinus officinalis; (4aR,10aS)-5,6-Dihydroxy-7-isopropyl-1,1-dimethyl-1,3,4,9,10,10a-hexahydro-2H-phenanthrene-4a-carboxylic acid; Salvin; Carnosic acid

登记号

• CAS号: 3650-09-7
• MDL号: MFCD02259459
• Beilstein号: 2707918
• PubChem SID: 162249763
• PubChem CID: 65126

理论计算性质

• Acid pKa: 4.2929454
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.9104488
• LogD (pH = 7.4): 2.1704886
• Log P: 5.141634
• 摩尔折射率: 93.4058 cm^3
• 极化性: 36.217587 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: yellow powder

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: ≥91%; ≥97.0% (HPLC)
• 级别: analytical standard
• 有效期: (limited shelf life, expiry date on the label)
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C20H28O4

详细说明

Sigma Aldrich - C0609

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Application
Phenolic compound that is naturally occurring with antioxidant properties. Inhibits lipid peroxidation which is caused by NADH or NADPH oxidation.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C0609.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.