(3aR,8aR,9aR)-3-{[(1-benzylpiperidin-4-yl)amino]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one; oxalic acid

• ChemBase ID: 212763
• Molecular Formular: C29H40N2O6
• Molecular Mass: 512.6377
• Monoisotopic Mass: 512.28863701
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CNC1CCN(Cc2ccccc2)CC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C1O[C@H]2[C@@H](C1CNC1CCN(CC1)Cc1ccccc1)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C27H38N2O2.C2H2O4/c1-19-7-6-12-27(2)16-25-22(15-24(19)27)23(26(30)31-25)17-28-21-10-13-29(14-11-21)18-20-8-4-3-5-9-20;3-1(4)2(5)6/h3-5,8-9,21-25,28H,1,6-7,10-18H2,2H3;(H,3,4)(H,5,6)/t22-,23?,24?,25-,27-;/m1./s1
• InChIKey: FWWPZOQJCKNYSH-YXILAPTESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268673
• PubChem CID: 44667686

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1740285
• LogD (pH = 7.4): 1.0108066
• Log P: 4.0125275
• Molar Refractivity: 124.6645 cm^3
• Polarizability: 49.68394 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Rare Derivatives of Natural Compounds