(1S,9R)-N-(2H-1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide

• ChemBase ID: 216954
• Molecular Formular: C25H22N2O7
• Molecular Mass: 462.45138
• Monoisotopic Mass: 462.14270105
• SMILES: N12C(=O)[C@H]3[C@@]4([C@H]1[C@H](C(=O)C[C@H]2c1occc1)C)O[C@@H]([C@H]3C(=O)Nc1cc2c(OCO2)cc1)C=C4
• Canonical SMILES: O=C([C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N1[C@@H]3[C@@H](C)C(=O)C[C@H]1c1ccco1)O2)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H22N2O7/c1-12-15(28)10-14(16-3-2-8-31-16)27-22(12)25-7-6-18(34-25)20(21(25)24(27)30)23(29)26-13-4-5-17-19(9-13)33-11-32-17/h2-9,12,14,18,20-22H,10-11H2,1H3,(H,26,29)/t12-,14-,18+,20+,21-,22+,25-/m0/s1
• InChIKey: LSRIMIMKYMVJJN-CNGMCDGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-N-(2H-1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carboxamide
• IUPAC Traditional name: (1S,9R)-N-(2H-1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carboxamide

Database IDs

• PubChem SID: 164272864
• PubChem CID: 71753260

CALCULATED PROPERTIES

• Acid pKa: 13.539552
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6432679
• LogD (pH = 7.4): 1.6432675
• Log P: 1.6432679
• Molar Refractivity: 117.3895 cm^3
• Polarizability: 45.165398 Å^3
• Polar Surface Area: 107.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds