(3aR,8aR,9aR)-8a-methyl-5-methylidene-3-{[4-(4-nitrophenyl)piperazin-1-yl]methyl}-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 192797
• Molecular Formular: C25H33N3O4
• Molecular Mass: 439.54722
• Monoisotopic Mass: 439.24710655
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-])CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C25H33N3O4/c1-17-4-3-9-25(2)15-23-20(14-22(17)25)21(24(29)32-23)16-26-10-12-27(13-11-26)18-5-7-19(8-6-18)28(30)31/h5-8,20-23H,1,3-4,9-16H2,2H3/t20-,21?,22?,23-,25-/m1/s1
• InChIKey: YYNSVIHMXBJYSY-SSHIOZSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-8a-methyl-5-methylidene-3-{[4-(4-nitrophenyl)piperazin-1-yl]methyl}-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-8a-methyl-5-methylidene-3-{[4-(4-nitrophenyl)piperazin-1-yl]methyl}-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164248707
• PubChem CID: 16397916

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8560078
• LogD (pH = 7.4): 3.6200867
• Log P: 4.32252
• Molar Refractivity: 123.7688 cm^3
• Polarizability: 47.45622 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds