2-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}propanal

• ChemBase ID: 83669
• Molecular Formular: C22H32O2
• Molecular Mass: 328.48828
• Monoisotopic Mass: 328.24023026
• SMILES: O=C1CCC2(C3CCC4(C(C3CCC2=C1)CCC4C(C=O)C)C)C
• Canonical SMILES: O=CC(C1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C)C
• InChI: InChI=1S/C22H32O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h12-14,17-20H,4-11H2,1-3H3
• InChIKey: XVPJEGGIGJLDQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}propanal
• IUPAC Traditional name: 2-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}propanal
• Synonyms: 2-(10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propanal

Database IDs

• MDL Number: MFCD00178322
• PubChem SID: 162070786
• PubChem CID: 91156

CALCULATED PROPERTIES

• Acid pKa: 16.085098
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3919506
• LogD (pH = 7.4): 4.3919506
• Log P: 4.3919506
• Molar Refractivity: 97.3784 cm^3
• Polarizability: 38.242718 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true