(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-5-{[4-(4-nitrophenyl)piperazin-1-yl]methyl}-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase ID: 188478
• Molecular Formular: C25H33N3O5
• Molecular Mass: 455.54662
• Monoisotopic Mass: 455.24202117
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-])[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C25H33N3O5/c1-16-4-3-9-24(2)14-20-21(22-25(16,24)33-22)19(23(29)32-20)15-26-10-12-27(13-11-26)17-5-7-18(8-6-17)28(30)31/h5-8,16,19-22H,3-4,9-15H2,1-2H3/t16-,19?,20+,21+,22-,24+,25-/m0/s1
• InChIKey: JBMNDNNOKRMRPC-IJQZVVLCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,8R,10R,14S)-10,14-dimethyl-5-{[4-(4-nitrophenyl)piperazin-1-yl]methyl}-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC Traditional name: (1R,3S,4R,8R,10R,14S)-10,14-dimethyl-5-{[4-(4-nitrophenyl)piperazin-1-yl]methyl}-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

Database IDs

• PubChem SID: 164244388
• PubChem CID: 16397107

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3565637
• LogD (pH = 7.4): 3.1048524
• Log P: 3.7171764
• Molar Refractivity: 123.195 cm^3
• Polarizability: 47.69046 Å^3
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds