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

• ChemBase ID: 203466
• Molecular Formular: C28H38N2O8
• Molecular Mass: 530.60992
• Monoisotopic Mass: 530.26281619
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)CN3CCN(c5ccc(cc5)OC)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.COc1ccc(cc1)N1CCN(CC1)CC1C(=O)O[C@@]23[C@H]1CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C26H36N2O4.C2H2O4/c1-17-4-9-22-20(23(29)31-26(22)21(17)10-11-25(2)24(26)32-25)16-27-12-14-28(15-13-27)18-5-7-19(30-3)8-6-18;3-1(4)2(5)6/h5-8,17,20-22,24H,4,9-16H2,1-3H3;(H,3,4)(H,5,6)/t17-,20?,21+,22+,24-,25-,26-;/m1./s1
• InChIKey: UMSCDMTWYUJGQD-MEXFQRPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R,9S,12R,14R)-4-{[4-(4-methoxyphenyl)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-(4-methoxyphenyl)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: 164259376
• PubChem CID: 52993944

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1596044
• LogD (pH = 7.4): 2.931322
• Log P: 3.7144012
• Molar Refractivity: 122.4414 cm^3
• Polarizability: 48.31844 Å^3
• Polar Surface Area: 54.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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