(3aR,4aR,5R,8aR,9aR)-3-({[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 207657
• Molecular Formular: C25H35NO4
• Molecular Mass: 413.5497
• Monoisotopic Mass: 413.25660861
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1[C@]3(OC3)CCC[C@@]1(C2)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]1C[C@@H]1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C25H35NO4/c1-16(22(27)17-8-5-4-6-9-17)26(3)14-19-18-12-21-24(2,13-20(18)30-23(19)28)10-7-11-25(21)15-29-25/h4-6,8-9,16,18-22,27H,7,10-15H2,1-3H3/t16-,18+,19?,20+,21+,22+,24+,25-/m0/s1
• InChIKey: KFMMSMOZISSCAW-GNOAUIKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aR,5R,8aR,9aR)-3-({[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,4aR,5R,8aR,9aR)-3-({[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}methyl)-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164263567
• PubChem CID: 16401891

CALCULATED PROPERTIES

• Acid pKa: 13.881669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.041024923
• LogD (pH = 7.4): 1.5688146
• Log P: 3.3022413
• Molar Refractivity: 114.8276 cm^3
• Polarizability: 46.00117 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds