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 ID: 156729
• Molecular Formular: C30H45KO4
• Molecular Mass: 508.7742
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: potassium glycyrrhetinate
• Synonyms: Enoxolone potassium salt; 18β-Glycyrrhetinic acid potassium salt

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 4.4443316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.940498
• LogD (pH = 7.4): 3.1778886
• Log P: 6.031328
• Molar Refractivity: 145.1056 cm^3
• Polarizability: 53.188137 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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