(2S,4R,5S,6S,7R)-11-{[4-(diphenylmethyl)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: 227181
• Molecular Formular: C32H36N2O9
• Molecular Mass: 592.63624
• Monoisotopic Mass: 592.24208074
• 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(c2ccccc2)c2ccccc2)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(c1ccccc1)c1ccccc1)O)OC
• InChI: InChI=1S/C32H36N2O9/c1-41-30-25(36)20(22-23(27(30)38)29-31(43-32(22)40)28(39)26(37)21(17-35)42-29)16-33-12-14-34(15-13-33)24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,21,24,26,28-29,31,35-39H,12-17H2,1H3/t21-,26-,28+,29+,31-/m1/s1
• InChIKey: YJGFOEMLJCZCLE-IRPRPKMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R,5S,6S,7R)-11-{[4-(diphenylmethyl)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-(diphenylmethyl)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: 164283091
• PubChem CID: 71754313

CALCULATED PROPERTIES

• Acid pKa: 8.445187
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -0.34998363
• LogD (pH = 7.4): 1.3361703
• Log P: 1.5656666
• Molar Refractivity: 156.8535 cm^3
• Polarizability: 61.372852 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