(3aS,4aR,9aR)-3-[(4-ethylpiperazin-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: 199746
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C21H34N2O3/c1-4-22-8-10-23(11-9-22)13-16-18-17(26-20(16)25)12-15-7-5-6-14(2)21(15,3)19(18)24/h7,14,16-19,24H,4-6,8-13H2,1-3H3/t14?,16?,17-,18-,19?,21-/m1/s1
• InChIKey: RZJXEISZQFKAGA-DEDNLOCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4aR,9aR)-3-[(4-ethylpiperazin-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-ethylpiperazin-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: 164255656
• PubChem CID: 16399471

CALCULATED PROPERTIES

• Acid pKa: 14.307274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3146074
• LogD (pH = 7.4): 0.42905864
• Log P: 1.6010355
• Molar Refractivity: 103.1834 cm^3
• Polarizability: 40.687572 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