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

• ChemBase ID: 208494
• Molecular Formular: C24H33N3O3
• Molecular Mass: 411.53712
• Monoisotopic Mass: 411.25219193
• SMILES: [C@@H]12[C@@]34[C@H]([C@H](C(=O)O3)CN3CCN(c5ncccc5)CC3)CC[C@H]([C@@H]4CC[C@]2(O1)C)C
• Canonical SMILES: O=C1O[C@@]23[C@H]([C@H]1CN1CCN(CC1)c1ccccn1)CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C24H33N3O3/c1-16-6-7-19-17(15-26-11-13-27(14-12-26)20-5-3-4-10-25-20)21(28)29-24(19)18(16)8-9-23(2)22(24)30-23/h3-5,10,16-19,22H,6-9,11-15H2,1-2H3/t16-,17-,18+,19+,22-,23-,24-/m1/s1
• InChIKey: SFYCZGWXQMTELK-PHPKQPRUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264404
• PubChem CID: 11876294

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7209635
• LogD (pH = 7.4): 2.646801
• Log P: 3.2488577
• Molar Refractivity: 114.1348 cm^3
• Polarizability: 44.904236 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds