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-carboxylic acid

• ChemBase ID: 105943
• Molecular Formular: C30H46O4
• Molecular Mass: 470.68384
• Monoisotopic Mass: 470.33960995
• SMILES: CC1(C)C(O)CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(=O)O
• Canonical SMILES: O=C1C=C2C3CC(C)(CCC3(C)CCC2(C2(C1C1(C)CCC(C(C1CC2)(C)C)O)C)C)C(=O)O
• InChI: InChI=1S/C30H46O4/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)
• InChIKey: MPDGHEJMBKOTSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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-carboxylic acid
• IUPAC Traditional name: enoxolone
• Synonyms: 3β-Hydroxy-11-oxo-18α,20β-olean-12-en-29-oic acid; 18α-GLYCYRRHETINIC ACID; 3β-Hydroxy-11-oxo-18 β, 20 β-olean-12-en-29-oic acid; 18β-GLYCYRRHETINIC ACID; GLYCYRRHETIC ACID

Database IDs

• CAS Number: 471-53-4; 1449-05-4
• EC Number: 215-907-9; 207-444-6
• PubChem SID: 162092629
• PubChem CID: 3230

CALCULATED PROPERTIES

• Acid pKa: 4.4443316
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.940498
• LogD (pH = 7.4): 3.1778886
• Log P: 6.031328
• Molar Refractivity: 134.2685 cm^3
• Polarizability: 53.29785 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 292°C; 325-333°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: RK0180000; RK0190000

Product Information

• Purity: ~95%

DETAILS

MP Biomedicals - 05213558

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02195209

Crystalline
Purity: ~95%