3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene

• ChemBase ID: 129416
• Molecular Formular: C23H28O6
• Molecular Mass: 400.46482
• Monoisotopic Mass: 400.18858862
• SMILES: CC1Cc2cc3c(c(c2c2c(c(c(cc2CC1C)OC)OC)OC)OC)OCO3
• Canonical SMILES: COc1cc2CC(C)C(C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1
• InChI: InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3
• InChIKey: RTZKSTLPRTWFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^2,^7.0^1^4,^1^8]nonadeca-1(19),2,4,6,12,14(18)-hexaene
• IUPAC Traditional name: schisandrin B
• Synonyms: gamma-Schisandrin; Gamma-schizandrin; gomisin N; Schisandrin B

Database IDs

• CAS Number: 61281-37-6
• PubChem SID: 162223710
• PubChem CID: 108130
• CHEMBL: 479488
• Wikipedia Title: Schisandrin_B

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.639312
• LogD (pH = 7.4): 4.639312
• Log P: 4.639312
• Molar Refractivity: 109.3933 cm^3
• Polarizability: 43.97579 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true