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

• ChemBase ID: 83667
• Molecular Formular: C26H30O4
• Molecular Mass: 406.514
• Monoisotopic Mass: 406.21440944
• SMILES: O(C1C2(CCC3C4(C(=CC(=O)CC4)CCC3C2CC1)C=O)C)C(=O)c1ccccc1
• Canonical SMILES: O=CC12CCC(=O)C=C1CCC1C2CCC2(C1CCC2OC(=O)c1ccccc1)C
• InChI: InChI=1S/C26H30O4/c1-25-13-12-22-20(8-7-18-15-19(28)11-14-26(18,22)16-27)21(25)9-10-23(25)30-24(29)17-5-3-2-4-6-17/h2-6,15-16,20-23H,7-14H2,1H3
• InChIKey: FIWQIMWULLZMPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00178286
• PubChem SID: 162070784
• PubChem CID: 2780703

CALCULATED PROPERTIES

• Acid pKa: 18.287361
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8937993
• LogD (pH = 7.4): 4.8937993
• Log P: 4.8937993
• Molar Refractivity: 115.0436 cm^3
• Polarizability: 44.88443 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true