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

• ChemBase ID: 193443
• Molecular Formular: C26H37N3O6
• Molecular Mass: 487.58848
• Monoisotopic Mass: 487.26823592
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1([C@@](C2)(CCC[C@]1(OC)C)C)O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
• Canonical SMILES: CO[C@]1(C)CCC[C@]2(C1(O)C[C@H]1[C@@H](C2)OC(=O)C1CN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C26H37N3O6/c1-24-9-4-10-25(2,34-3)26(24,31)15-20-21(23(30)35-22(20)16-24)17-27-11-13-28(14-12-27)18-5-7-19(8-6-18)29(32)33/h5-8,20-22,31H,4,9-17H2,1-3H3/t20-,21?,22-,24-,25-,26?/m1/s1
• InChIKey: AIXNJADSSZEICA-RCSNVNNZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-{[4-(4-nitrophenyl)piperazin-1-yl]methyl}-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-{[4-(4-nitrophenyl)piperazin-1-yl]methyl}-octahydronaphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164249353
• PubChem CID: 16398098

CALCULATED PROPERTIES

• Acid pKa: 13.353974
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.7528775
• LogD (pH = 7.4): 2.4931743
• Log P: 3.0726464
• Molar Refractivity: 131.7217 cm^3
• Polarizability: 50.892727 Å^3
• Polar Surface Area: 108.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds