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

• ChemBase ID: 201663
• Molecular Formular: C32H40N2O3
• Molecular Mass: 500.6716
• Monoisotopic Mass: 500.30389315
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C(c1ccccc1)c1ccccc1)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C32H40N2O3/c1-22-10-9-15-25-20-27-28(30(35)32(22,25)2)26(31(36)37-27)21-33-16-18-34(19-17-33)29(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-15,22,26-30,35H,9-10,16-21H2,1-2H3/t22?,26?,27-,28-,30?,32-/m1/s1
• InChIKey: XESODQRWBFMKEB-XJAVTHSJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257573
• PubChem CID: 16399899

CALCULATED PROPERTIES

• Acid pKa: 14.307274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.918462
• LogD (pH = 7.4): 3.6786082
• Log P: 4.7529407
• Molar Refractivity: 147.3302 cm^3
• Polarizability: 58.050713 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds