(3aR,4aS,8aR,9aR)-3-({4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 203312
• Molecular Formular: C32H39ClN2O2
• Molecular Mass: 519.11726
• Monoisotopic Mass: 518.27000618
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1CCN(C(c2ccc(cc2)Cl)c2ccccc2)CC1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C32H39ClN2O2/c1-22-7-6-14-32(2)20-29-26(19-28(22)32)27(31(36)37-29)21-34-15-17-35(18-16-34)30(23-8-4-3-5-9-23)24-10-12-25(33)13-11-24/h3-5,8-13,26-30H,1,6-7,14-21H2,2H3/t26-,27?,28+,29-,30?,32-/m1/s1
• InChIKey: IETVWEAXJASMJR-OPSRQXMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aS,8aR,9aR)-3-({4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,4aS,8aR,9aR)-3-({4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methyl)-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164259222
• PubChem CID: 16400664

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7723756
• LogD (pH = 7.4): 5.531971
• Log P: 6.6041737
• Molar Refractivity: 149.6458 cm^3
• Polarizability: 59.2836 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds