(2S,4R,5S,6S,7R)-11-({4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}methyl)-5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-9-one

• ChemBase ID: 226629
• Molecular Formular: C32H34F2N2O9
• Molecular Mass: 628.6171664
• Monoisotopic Mass: 628.22323712
• SMILES: c12c(C(=O)O[C@H]3[C@H]1O[C@@H]([C@H]([C@@H]3O)O)CO)c(c(c(c2O)OC)O)CN1CCN(C(c2ccc(cc2)F)c2ccc(cc2)F)CC1
• Canonical SMILES: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1CN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F)O)OC
• InChI: InChI=1S/C32H34F2N2O9/c1-43-30-25(38)20(22-23(27(30)40)29-31(45-32(22)42)28(41)26(39)21(15-37)44-29)14-35-10-12-36(13-11-35)24(16-2-6-18(33)7-3-16)17-4-8-19(34)9-5-17/h2-9,21,24,26,28-29,31,37-41H,10-15H2,1H3/t21-,26-,28+,29+,31-/m1/s1
• InChIKey: OMRCJXOKYUNZAT-IRPRPKMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R,5S,6S,7R)-11-({4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}methyl)-5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-9-one
• IUPAC Traditional name: (2S,4R,5S,6S,7R)-11-({4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}methyl)-5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-9-one

Database IDs

• PubChem SID: 164282539
• PubChem CID: 71753787

CALCULATED PROPERTIES

• Acid pKa: 8.252828
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 0.838351
• LogD (pH = 7.4): 2.138144
• Log P: 2.09809
• Molar Refractivity: 157.2863 cm^3
• Polarizability: 60.832268 Å^3
• Polar Surface Area: 152.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds