(3aS,4aR,9aR)-3-({4-[(4-chlorophenyl)(phenyl)methyl]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: 198991
• Molecular Formular: C32H39ClN2O3
• Molecular Mass: 535.11666
• Monoisotopic Mass: 534.2649208
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(C(c2ccc(cc2)Cl)c2ccccc2)CC1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C32H39ClN2O3/c1-21-7-6-10-24-19-27-28(30(36)32(21,24)2)26(31(37)38-27)20-34-15-17-35(18-16-34)29(22-8-4-3-5-9-22)23-11-13-25(33)14-12-23/h3-5,8-14,21,26-30,36H,6-7,15-20H2,1-2H3/t21?,26?,27-,28-,29?,30?,32-/m1/s1
• InChIKey: FGXQERORDNVKRX-IUBNOTFQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4aR,9aR)-3-({4-[(4-chlorophenyl)(phenyl)methyl]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-[(4-chlorophenyl)(phenyl)methyl]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: 164254901
• PubChem CID: 16399307

CALCULATED PROPERTIES

• Acid pKa: 14.307273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8079336
• LogD (pH = 7.4): 4.5795574
• Log P: 5.3569856
• Molar Refractivity: 152.135 cm^3
• Polarizability: 59.891537 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