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

• ChemBase ID: 203918
• Molecular Formular: C27H38N2O2
• Molecular Mass: 422.60282
• Monoisotopic Mass: 422.29332847
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1CC(N(c2cc(ccc2)C)CC1)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(C(C1)C)c1cccc(c1)C)C[C@@H]1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C27H38N2O2/c1-18-7-5-9-21(13-18)29-12-11-28(16-20(29)3)17-23-22-14-24-19(2)8-6-10-27(24,4)15-25(22)31-26(23)30/h5,7,9,13,20,22-25H,2,6,8,10-12,14-17H2,1,3-4H3/t20?,22-,23?,24+,25-,27-/m1/s1
• InChIKey: BVOXDGZFFZFRNN-KGUDAPOPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259828
• PubChem CID: 16401006

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3393614
• LogD (pH = 7.4): 4.064375
• Log P: 5.3125324
• Molar Refractivity: 125.9041 cm^3
• Polarizability: 49.213707 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds