(4R,8R,10R,14S)-5-{[(1-benzylpiperidin-4-yl)amino]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one; oxalic acid

• ChemBase ID: 212998
• Molecular Formular: C29H40N2O7
• Molecular Mass: 528.6371
• Monoisotopic Mass: 528.28355163
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)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)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C27H38N2O3.C2H2O4/c1-18-7-6-12-26(2)15-22-23(24-27(18,26)32-24)21(25(30)31-22)16-28-20-10-13-29(14-11-20)17-19-8-4-3-5-9-19;3-1(4)2(5)6/h3-5,8-9,18,20-24,28H,6-7,10-17H2,1-2H3;(H,3,4)(H,5,6)/t18-,21?,22+,23+,24?,26+,27?;/m0./s1
• InChIKey: GZDWZWFYGKFUCK-QOZAUFMGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,8R,10R,14S)-5-{[(1-benzylpiperidin-4-yl)amino]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one; oxalic acid
• IUPAC Traditional name: (4R,8R,10R,14S)-5-{[(1-benzylpiperidin-4-yl)amino]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one; oxalic acid

Database IDs

• PubChem SID: 164268908
• PubChem CID: 44667652

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7789766
• LogD (pH = 7.4): 0.408418
• Log P: 3.407184
• Molar Refractivity: 124.0907 cm^3
• Polarizability: 49.867588 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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