(3aS,5aS,9bS)-3-({[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}methyl)-5a,9-dimethyl-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione

• ChemBase ID: 185720
• Molecular Formular: C25H31NO4
• Molecular Mass: 409.51794
• Monoisotopic Mass: 409.22530848
• SMILES: C12=C(C(=O)C=C[C@@]2(CC[C@H]2C(C(=O)O[C@H]12)CN([C@H]([C@H](c1ccccc1)O)C)C)C)C
• Canonical SMILES: CN([C@H]([C@H](c1ccccc1)O)C)CC1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C
• InChI: InChI=1S/C25H31NO4/c1-15-20(27)11-13-25(3)12-10-18-19(24(29)30-23(18)21(15)25)14-26(4)16(2)22(28)17-8-6-5-7-9-17/h5-9,11,13,16,18-19,22-23,28H,10,12,14H2,1-4H3/t16-,18-,19?,22+,23-,25-/m0/s1
• InChIKey: RPDUTZMLPJVYHS-FMGUQFSRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241630
• PubChem CID: 16396369

CALCULATED PROPERTIES

• Acid pKa: 13.881553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.710774
• LogD (pH = 7.4): 2.4704924
• Log P: 3.5398653
• Molar Refractivity: 117.3278 cm^3
• Polarizability: 45.627357 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds