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

• ChemBase ID: 191839
• Molecular Formular: C32H40N2O3
• Molecular Mass: 500.6716
• Monoisotopic Mass: 500.30389315
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CCN(C(c2ccccc2)(c2ccccc2)O)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C(c1ccccc1)(c1ccccc1)O)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C32H40N2O3/c1-23-10-9-15-31(2)21-29-26(20-28(23)31)27(30(35)37-29)22-33-16-18-34(19-17-33)32(36,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-8,11-14,26-29,36H,1,9-10,15-22H2,2H3/t26-,27?,28?,29-,31-/m1/s1
• InChIKey: PYKVYGKLIKJSNV-AGNWDVSSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247749
• PubChem CID: 16397740

CALCULATED PROPERTIES

• Acid pKa: 11.84723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3157177
• LogD (pH = 7.4): 5.0828333
• Log P: 5.810445
• Molar Refractivity: 146.3083 cm^3
• Polarizability: 58.041393 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds