(2S,4R,5S,6S,7R)-11-{[4-(5-chloro-2-methylphenyl)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: 226697
• Molecular Formular: C26H31ClN2O9
• Molecular Mass: 550.98534
• Monoisotopic Mass: 550.17180826
• 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(ccc2C)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)c1cc(Cl)ccc1C)O)OC
• InChI: InChI=1S/C26H31ClN2O9/c1-12-3-4-13(27)9-15(12)29-7-5-28(6-8-29)10-14-17-18(21(33)24(36-2)19(14)31)23-25(38-26(17)35)22(34)20(32)16(11-30)37-23/h3-4,9,16,20,22-23,25,30-34H,5-8,10-11H2,1-2H3/t16-,20-,22+,23+,25-/m1/s1
• InChIKey: MYFHQHLVBUBDLG-HETCPIBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R,5S,6S,7R)-11-{[4-(5-chloro-2-methylphenyl)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-(5-chloro-2-methylphenyl)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: 164282607
• PubChem CID: 71753851

CALCULATED PROPERTIES

• Acid pKa: 8.2402115
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 0.29617375
• LogD (pH = 7.4): 1.4118875
• Log P: 1.3430886
• Molar Refractivity: 138.3026 cm^3
• Polarizability: 53.32423 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