(2S,4R,5S,6S,7R)-11-({4-[(4-chlorophenyl)(phenyl)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: 227051
• Molecular Formular: C32H35ClN2O9
• Molecular Mass: 627.0813
• Monoisotopic Mass: 626.20310839
• 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)Cl)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(c1ccc(cc1)Cl)c1ccccc1)O)OC
• InChI: InChI=1S/C32H35ClN2O9/c1-42-30-25(37)20(22-23(27(30)39)29-31(44-32(22)41)28(40)26(38)21(16-36)43-29)15-34-11-13-35(14-12-34)24(17-5-3-2-4-6-17)18-7-9-19(33)10-8-18/h2-10,21,24,26,28-29,31,36-40H,11-16H2,1H3/t21-,24?,26-,28+,29+,31-/m1/s1
• InChIKey: KKTNUFPLDSDJOK-RVSYIOKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R,5S,6S,7R)-11-({4-[(4-chlorophenyl)(phenyl)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-[(4-chlorophenyl)(phenyl)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: 164282961
• PubChem CID: 71754190

CALCULATED PROPERTIES

• Acid pKa: 8.269044
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 0.9451439
• LogD (pH = 7.4): 2.3826554
• Log P: 2.3918245
• Molar Refractivity: 161.6583 cm^3
• Polarizability: 63.27647 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