(1R,5S,8R,9S,12R,14R)-4-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one; oxalic acid

• ChemBase ID: 203286
• Molecular Formular: C29H38N2O9
• Molecular Mass: 558.62002
• Monoisotopic Mass: 558.25773081
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)CN3CCN(Cc5cc6c(OCO6)cc5)CC3)CC[C@H]([C@@H]4CC[C@]2(O1)C)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C1O[C@@]23[C@H](C1CN1CCN(CC1)Cc1ccc4c(c1)OCO4)CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C27H36N2O5.C2H2O4/c1-17-3-5-21-19(24(30)33-27(21)20(17)7-8-26(2)25(27)34-26)15-29-11-9-28(10-12-29)14-18-4-6-22-23(13-18)32-16-31-22;3-1(4)2(5)6/h4,6,13,17,19-21,25H,3,5,7-12,14-16H2,1-2H3;(H,3,4)(H,5,6)/t17-,19?,20+,21+,25-,26-,27-;/m1./s1
• InChIKey: HSJJCODYVBOYGZ-XQACQDSOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R,9S,12R,14R)-4-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one; oxalic acid
• IUPAC Traditional name: (1R,5S,8R,9S,12R,14R)-4-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one; oxalic acid

Database IDs

• PubChem SID: 164259196
• PubChem CID: 52993931

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.61291987
• LogD (pH = 7.4): 2.3851306
• Log P: 3.3286588
• Molar Refractivity: 125.8592 cm^3
• Polarizability: 50.498383 Å^3
• Polar Surface Area: 63.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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