(2S,4R,5S,6S,7R)-11-{[4-(3,4-dichlorophenyl)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: 226745
• Molecular Formular: C25H28Cl2N2O9
• Molecular Mass: 571.40382
• Monoisotopic Mass: 570.11718585
• 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(c2cc(c(cc2)Cl)Cl)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)c1ccc(c(c1)Cl)Cl)O)OC
• InChI: InChI=1S/C25H28Cl2N2O9/c1-36-23-18(31)12(9-28-4-6-29(7-5-28)11-2-3-13(26)14(27)8-11)16-17(20(23)33)22-24(38-25(16)35)21(34)19(32)15(10-30)37-22/h2-3,8,15,19,21-22,24,30-34H,4-7,9-10H2,1H3/t15-,19-,21+,22+,24-/m1/s1
• InChIKey: XGFMWAPENHISKM-LMDIQUGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R,5S,6S,7R)-11-{[4-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)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: 164282655
• PubChem CID: 71753898

CALCULATED PROPERTIES

• Acid pKa: 8.2355995
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 0.46592063
• LogD (pH = 7.4): 1.5180897
• Log P: 1.4631889
• Molar Refractivity: 138.0662 cm^3
• Polarizability: 53.536186 Å^3
• Polar Surface Area: 152.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds