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

• ChemBase ID: 198537
• Molecular Formular: C25H34N2O3
• Molecular Mass: 410.54906
• Monoisotopic Mass: 410.25694296
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccccc1)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C25H34N2O3/c1-17-7-6-8-18-15-21-22(23(28)25(17,18)2)20(24(29)30-21)16-26-11-13-27(14-12-26)19-9-4-3-5-10-19/h3-5,8-10,17,20-23,28H,6-7,11-16H2,1-2H3/t17?,20?,21-,22-,23?,25-/m1/s1
• InChIKey: MAJIMOBMGHQQSS-KBSPCMAPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254447
• PubChem CID: 16399199

CALCULATED PROPERTIES

• Acid pKa: 14.307273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77407473
• LogD (pH = 7.4): 2.5224829
• Log P: 3.1353478
• Molar Refractivity: 118.9333 cm^3
• Polarizability: 46.213562 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds