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

• ChemBase编号: 304988
• 分子式: C30H46O5
• 平均质量: 486.68324
• 单一同位素质量: 486.33452457
• SMILES: C1[C@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C(=O)O)CCC(C1)(C)C)C)C)C)(C)C(=O)O)O
• Canonical SMILES: OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@H]([C@@]1(C)C(=O)O)O)(C)C
• InChI: InChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20+,21+,22+,26+,27+,28+,29-,30-/m0/s1
• InChIKey: PAIBKVQNJKUVCE-HCXGXNEWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid
• IUPAC传统名: (3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
• 别名: 3-Hydroxy-12-oleanene-23,28-dioic acid

登记号

• CAS号: 226562-47-6

理论计算性质

• Acid pKa: 4.3459783
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.982001
• LogD (pH = 7.4): 0.43080238
• Log P: 5.786526
• 摩尔折射率: 135.3417 cm^3
• 极化性: 53.74267 Å^3
• 极化表面积: 94.83 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: Powder