(4aS,6aS,6bR,10S,12aR)-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: 104018
• 分子式: C30H48O3
• 平均质量: 456.70032
• 单一同位素质量: 456.3603454
• SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](C(C)(C)C5CC[C@@]34C)O)C2C1)C(=O)O
• Canonical SMILES: O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1(C2CC(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-FQRDBSNUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,6aS,6bR,10S,12aR)-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: (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
• 别名: 3-Hydroxyolean-12-en-28-oic acid; OLEANOLIC ACID

登记号

• CAS号: 508-02-1
• EC号: 208-081-6
• PubChem SID: 162090994
• PubChem CID: 3010929

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

• 熔点: 300°C

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: RK0177965

产品相关信息

• 纯度: ~98%

详细说明

MP Biomedicals - 02153981

(3-Hydroxyolean-12-en-28-oic acid) Purity: ~98%

MP Biomedicals - 05225150

MP Biomedicals Rare Chemical collection