(1S,3R,7R,9R,13R)-4-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-9,13-dimethyl-6,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one

• ChemBase ID: 202758
• Molecular Formular: C24H32N2O5
• Molecular Mass: 428.52128
• Monoisotopic Mass: 428.23112213
• SMILES: [C@@]123O[C@@]1(CCC[C@@]2(C[C@@H]1[C@@H](C(C(=O)O1)CN1CCN(C(=O)c2occc2)CC1)C3)C)C
• Canonical SMILES: O=C(c1ccco1)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C[C@]13O[C@]3(C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C24H32N2O5/c1-22-6-4-7-23(2)24(22,31-23)13-16-17(21(28)30-19(16)14-22)15-25-8-10-26(11-9-25)20(27)18-5-3-12-29-18/h3,5,12,16-17,19H,4,6-11,13-15H2,1-2H3/t16-,17?,19-,22-,23-,24+/m1/s1
• InChIKey: OHCYJPQXQTWFHA-NAPCLHEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,7R,9R,13R)-4-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-9,13-dimethyl-6,14-dioxatetracyclo[7.5.0.0^1,^1^3.0^3,^7]tetradecan-5-one
• IUPAC Traditional name: (1S,3R,7R,9R,13R)-4-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-9,13-dimethyl-6,14-dioxatetracyclo[7.5.0.0^1,^1^3.0^3,^7]tetradecan-5-one

Database IDs

• PubChem SID: 164258668
• PubChem CID: 16400338

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.527969
• LogD (pH = 7.4): 1.7918838
• Log P: 1.9014345
• Molar Refractivity: 112.9698 cm^3
• Polarizability: 44.414284 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds