4,7,7-trimethyl-3-oxo-N-[5-({4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl}formamido)pentyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 193223
• Molecular Formular: C25H38N2O6
• Molecular Mass: 462.57902
• Monoisotopic Mass: 462.27298695
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)NCCCCCNC(=O)C12OC(=O)C(C1(C)C)(CC2)C
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)NCCCCCNC(=O)C12CCC(C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C25H38N2O6/c1-20(2)22(5)10-12-24(20,32-18(22)30)16(28)26-14-8-7-9-15-27-17(29)25-13-11-23(6,19(31)33-25)21(25,3)4/h7-15H2,1-6H3,(H,26,28)(H,27,29)
• InChIKey: SEFPLPMHIMRHQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,7-trimethyl-3-oxo-N-[5-({4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl}formamido)pentyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: 4,7,7-trimethyl-3-oxo-N-[5-({4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl}formamido)pentyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164249133
• PubChem CID: 3738408

CALCULATED PROPERTIES

• Acid pKa: 14.537155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.140751
• LogD (pH = 7.4): 3.1407506
• Log P: 3.140751
• Molar Refractivity: 119.4144 cm^3
• Polarizability: 47.87694 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds