3-methoxy-4,13-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene-5,14-diol

• ChemBase ID: 127597
• Molecular Formular: C26H28O5
• Molecular Mass: 420.49752
• Monoisotopic Mass: 420.193674
• SMILES: o1c2c(cc(c(O)c2)CC=C(C)C)c2c1c1c(OC)c(c(O)cc1OC2)CC=C(C)C
• Canonical SMILES: COc1c(CC=C(C)C)c(O)cc2c1c1oc3c(c1CO2)cc(c(c3)O)CC=C(C)C
• InChI: InChI=1S/C26H28O5/c1-14(2)6-8-16-10-18-19-13-30-23-12-21(28)17(9-7-15(3)4)25(29-5)24(23)26(19)31-22(18)11-20(16)27/h6-7,10-12,27-28H,8-9,13H2,1-5H3
• InChIKey: CBPFOSMNDISZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4,13-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2,4,6,11,13,15-heptaene-5,14-diol
• IUPAC Traditional name: glycyrrhizol
• Synonyms: Glycyrrhizol

Database IDs

• CAS Number: 877373-00-7
• PubChem SID: 162221916
• PubChem CID: 11546269
• CHEMBL: 522282
• Chemspider ID: 9721048
• Wikipedia Title: Glycyrrhizol

CALCULATED PROPERTIES

• Acid pKa: 8.29555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.9847937
• LogD (pH = 7.4): 5.932651
• Log P: 5.9854836
• Molar Refractivity: 123.8412 cm^3
• Polarizability: 49.138622 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false