(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

• ChemBase编号: 128714
• 分子式: C30H48O3
• 平均质量: 456.70032
• 单一同位素质量: 456.3603454
• SMILES: O=C(O)[C@]12[C@H](C3=CC[C@H]4[C@](CC[C@@H]5[C@]4(C)CC[C@H](O)C5(C)C)(C)[C@]3(C)CC1)CC(C)(C)CC2
• Canonical SMILES: O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C
• InChI: InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
• InChIKey: MIJYXULNPSFWEK-GTOFXWBISA-N

名称和登记号

名称

• IUPAC标准名: (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
• IUPAC传统名: oleanolic acid
• 别名: 齐墩果酸; Oleanolic acid; Oleanic acid; Oleanolic acid

登记号

• CAS号: 508-02-1
• EC号: 208-081-6
• MDL号: MFCD00064914
• PubChem SID: 162223020
• PubChem CID: 10494
• CHEBI ID: 37659
• CHEMBL: 168
• Chemspider ID: 10062
• 维基百科标题: Oleanolic_acid

理论计算性质

• Acid pKa: 4.7442603
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.7696033
• LogD (pH = 7.4): 3.992649
• Log P: 6.5948334
• 摩尔折射率: 133.6245 cm^3
• 极化性: 53.23124 Å^3
• 极化表面积: 57.53 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; White
• 熔点: >300 °C; >300 °C(lit.); 300°C

安全信息

• RTECS编号: RK0177965
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60; R
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0% (HPLC); 97%; 98.5
• 级别: analytical standard
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C30H48O3

详细说明

Sigma Aldrich - 42515

Biochem/physiol Actions
Triterpenoid isolated from medicinal plants. Antitumor and hepatoprotective agent. Oleanolic acid has therapeutic potential for neurodegenerative diseases.