(4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-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: 128218
• 分子式: C30H48O4
• 平均质量: 472.69972
• 单一同位素质量: 472.35526002
• SMILES: CC1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@]1(C)CC[C@]1(C(=O)O)[C@H]2CC(C)(C)CC1
• Canonical SMILES: O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(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
• InChI: InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1
• InChIKey: MDZKJHQSJHYOHJ-LLICELPBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-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: maslinic acid
• 别名: Maslinic acid; 2α,3β-Dihydroxyolean-12-en-28-oic acid; 2α-Hydroxyoleanolic acid; Maslinic acid; Maslinic acid; Crategolic acid

登记号

• CAS号: 4373-41-5
• MDL号: MFCD00049293
• PubChem SID: 162222527
• PubChem CID: 73659
• CHEMBL: 201515
• 维基百科标题: Maslinic_acid

理论计算性质

• Acid pKa: 4.7442594
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.6947
• LogD (pH = 7.4): 2.917745
• Log P: 5.51993
• 摩尔折射率: 134.986 cm^3
• 极化性: 53.8447 Å^3
• 极化表面积: 77.76 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

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95.0% (HPLC)
• 级别: analytical standard
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C30H48O4

详细说明

Sigma Aldrich - 68594

Biochem/physiol Actions
Predominant triterpenoid found in olives. Anti-proliferative. Promising chemopreventive agent.