(3aR,8aR,9aR)-3-({[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}methyl)-5,8a-dimethyl-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 203710
• Molecular Formular: C25H35NO3
• Molecular Mass: 397.5503
• Monoisotopic Mass: 397.26169399
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1=C(CCC[C@@]1(C2)C)C)CN([C@H]([C@H](c1ccccc1)O)C)C
• Canonical SMILES: CN([C@H]([C@H](c1ccccc1)O)C)CC1C(=O)O[C@H]2[C@@H]1CC1=C(C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C25H35NO3/c1-16-9-8-12-25(3)14-22-19(13-21(16)25)20(24(28)29-22)15-26(4)17(2)23(27)18-10-6-5-7-11-18/h5-7,10-11,17,19-20,22-23,27H,8-9,12-15H2,1-4H3/t17-,19+,20?,22+,23+,25+/m0/s1
• InChIKey: KBTBNOMZBUOFBK-WFUJVEMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-({[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}methyl)-5,8a-dimethyl-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-({[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}methyl)-5,8a-dimethyl-3H,3aH,4H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164259620
• PubChem CID: 16400882

CALCULATED PROPERTIES

• Acid pKa: 13.881669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7924009
• LogD (pH = 7.4): 2.3204446
• Log P: 4.0534177
• Molar Refractivity: 115.6953 cm^3
• Polarizability: 45.803093 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds