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

• ChemBase ID: 196225
• Molecular Formular: C32H40N2O4
• Molecular Mass: 516.671
• Monoisotopic Mass: 516.29880777
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(C(c2ccccc2)(c2ccccc2)O)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C(c1ccccc1)(c1ccccc1)O)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C32H40N2O4/c1-22-10-9-15-25-20-27-28(29(35)31(22,25)2)26(30(36)38-27)21-33-16-18-34(19-17-33)32(37,23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-15,22,26-29,35,37H,9-10,16-21H2,1-2H3/t22?,26?,27-,28-,29?,31-/m1/s1
• InChIKey: CWWJSEGCCZBEOE-NFOYFGJUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252135
• PubChem CID: 16398736

CALCULATED PROPERTIES

• Acid pKa: 11.845691
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3788276
• LogD (pH = 7.4): 4.085096
• Log P: 4.5632567
• Molar Refractivity: 148.7975 cm^3
• Polarizability: 58.64514 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds