1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carbonitrile

• ChemBase ID: 181409
• Molecular Formular: C20H27N
• Molecular Mass: 281.43508
• Monoisotopic Mass: 281.21434987
• SMILES: C12(c3c(cc(cc3)C(C)C)CCC1C(C#N)(CCC2)C)C
• Canonical SMILES: N#CC1(C)CCCC2(C1CCc1c2ccc(c1)C(C)C)C
• InChI: InChI=1S/C20H27N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11H2,1-4H3
• InChIKey: KSODEYYYINEFHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carbonitrile
• IUPAC Traditional name: 7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile

Database IDs

• PubChem SID: 164237319
• PubChem CID: 95346

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.8067136
• LogD (pH = 7.4): 5.8067136
• Log P: 5.8067136
• Molar Refractivity: 88.4233 cm^3
• Polarizability: 34.383194 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds