19-methylpentacyclo[11.6.1.02,11.05,10.017,20]icosa-1,3,5,7,9,11,13,15,17(20)-nonaene

• ChemBase ID: 128353
• Molecular Formular: C21H16
• Molecular Mass: 268.35174
• Monoisotopic Mass: 268.12520051
• SMILES: c12cc3cccc4c3c(c1ccc1ccccc21)C(C)C4
• Canonical SMILES: CC1Cc2c3c1c1ccc4c(c1cc3ccc2)cccc4
• InChI: InChI=1S/C21H16/c1-13-11-15-6-4-7-16-12-19-17-8-3-2-5-14(17)9-10-18(19)20(13)21(15)16/h2-10,12-13H,11H2,1H3
• InChIKey: JVGJWHQKHATXLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 19-methylpentacyclo[11.6.1.0^2,^1^1.0^5,^1^0.0^1^7,^2^0]icosa-1,3,5,7,9,11,13,15,17(20)-nonaene
• IUPAC Traditional name: methylcholanthrene
• Synonyms: 20–Methylcholanthrene; Methylcholanthrene

Database IDs

• CAS Number: 56-49-5
• PubChem SID: 162222661
• PubChem CID: 299006
• CHEMBL: 40583
• Chemspider ID: 264105
• Wikipedia Title: Methylcholanthrene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.791812
• LogD (pH = 7.4): 5.791812
• Log P: 5.791812
• Molar Refractivity: 88.2374 cm^3
• Polarizability: 38.025642 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow solid
• Melting Point: 180°C