(3aS,5aS,9bS)-5a,9-dimethyl-3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione

• ChemBase ID: 185920
• Molecular Formular: C26H30N2O4
• Molecular Mass: 434.5274
• Monoisotopic Mass: 434.22055745
• SMILES: n12c([C@@H]3CN(CC4C(=O)O[C@@H]5C6=C(C(=O)C=C[C@@]6(CC[C@@H]45)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C1O[C@H]2[C@H](C1CN1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)CC[C@@]1(C2=C(C)C(=O)C=C1)C
• InChI: InChI=1S/C26H30N2O4/c1-15-21(29)7-9-26(2)8-6-18-19(25(31)32-24(18)23(15)26)14-27-11-16-10-17(13-27)20-4-3-5-22(30)28(20)12-16/h3-5,7,9,16-19,24H,6,8,10-14H2,1-2H3/t16-,17+,18+,19?,24+,26+/m1/s1
• InChIKey: IZUSIXUHJQYHRF-VAGYWICUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,5aS,9bS)-5a,9-dimethyl-3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione
• IUPAC Traditional name: (3aS,5aS,9bS)-5a,9-dimethyl-3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-3H,3aH,4H,5H,9bH-naphtho[1,2-b]furan-2,8-dione

Database IDs

• PubChem SID: 164241830
• PubChem CID: 16396410

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.886029
• LogD (pH = 7.4): 0.8738324
• Log P: 1.9421769
• Molar Refractivity: 124.5688 cm^3
• Polarizability: 46.85588 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds