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

• ChemBase ID: 199637
• Molecular Formular: C26H36N2O4
• Molecular Mass: 440.57504
• Monoisotopic Mass: 440.26750764
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)CN3CCN(c5c(OC)cccc5)CC3)CC[C@H]([C@@H]4CC[C@]2(O1)C)C
• Canonical SMILES: COc1ccccc1N1CCN(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/c1-17-8-9-20-18(23(29)31-26(20)19(17)10-11-25(2)24(26)32-25)16-27-12-14-28(15-13-27)21-6-4-5-7-22(21)30-3/h4-7,17-20,24H,8-16H2,1-3H3/t17-,18?,19+,20+,24-,25-,26-/m1/s1
• InChIKey: SRNHEUPEANGIAG-DZEYADNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R,9S,12R,14R)-4-{[4-(2-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
• IUPAC Traditional name: (1R,5S,8R,9S,12R,14R)-4-{[4-(2-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

Database IDs

• PubChem SID: 164255547
• PubChem CID: 16399441

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3151377
• LogD (pH = 7.4): 3.070016
• Log P: 3.7144012
• Molar Refractivity: 122.4414 cm^3
• Polarizability: 48.32058 Å^3
• Polar Surface Area: 54.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds