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

• ChemBase编号: 156729
• 分子式: C30H45KO4
• 平均质量: 508.7742
• 单一同位素质量: 508.2954916
• SMILES: C[C@]12CC[C@](C[C@H]1C1=CC(=O)[C@@H]3[C@]4(CC[C@@H](C([C@@H]4CC[C@]3([C@@]1(CC2)C)C)(C)C)O)C)(C)C(=O)[O-].[K+]
• Canonical SMILES: O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)[O-].[K+]
• InChI: InChI=1S/C30H46O4.K/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6;/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34);/q;+1/p-1/t19-,21-,22-,23+,26+,27-,28-,29+,30+;/m0./s1
• InChIKey: PWEZHTCCMJFGJY-IHMBCTQLSA-M

名称和登记号

名称

• IUPAC标准名: potassium (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate
• IUPAC传统名: potassium glycyrrhetinate
• 别名: Enoxolone potassium salt; 18β-Glycyrrhetinic acid potassium salt

登记号

• CAS号: 85985-61-1
• MDL号: MFCD01863062
• PubChem SID: 162250866; 24873372
• PubChem CID: 23685471

理论计算性质

• Acid pKa: 4.4443316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.940498
• LogD (pH = 7.4): 3.1778886
• Log P: 6.031328
• 摩尔折射率: 145.1056 cm^3
• 极化性: 53.188137 Å^3
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

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

产品相关信息

• 纯度: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C30H45KO4