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

• ChemBase ID: 199256
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)CN3CCN(CC3)C)CC[C@H]([C@@H]4CC[C@]2(O1)C)C
• Canonical SMILES: CN1CCN(CC1)CC1C(=O)O[C@@]23[C@H]1CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C20H32N2O3/c1-13-4-5-16-14(12-22-10-8-21(3)9-11-22)17(23)24-20(16)15(13)6-7-19(2)18(20)25-19/h13-16,18H,4-12H2,1-3H3/t13-,14?,15+,16+,18-,19-,20-/m1/s1
• InChIKey: KQIOCJKZEHBBAM-BNGSGONDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255166
• PubChem CID: 16399365

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.88591826
• LogD (pH = 7.4): 0.86866254
• Log P: 1.9809524
• Molar Refractivity: 95.4797 cm^3
• Polarizability: 38.43541 Å^3
• Polar Surface Area: 45.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds