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

• ChemBase ID: 226969
• Molecular Formular: C20H28N2O11S
• Molecular Mass: 504.50812
• Monoisotopic Mass: 504.14138073
• 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(S(=O)(=O)C)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)S(=O)(=O)C)O)OC
• InChI: InChI=1S/C20H28N2O11S/c1-31-18-13(24)9(7-21-3-5-22(6-4-21)34(2,29)30)11-12(15(18)26)17-19(33-20(11)28)16(27)14(25)10(8-23)32-17/h10,14,16-17,19,23-27H,3-8H2,1-2H3/t10-,14-,16+,17+,19-/m1/s1
• InChIKey: XGWDDHZGWVTALT-DGOWFPMBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282879
• PubChem CID: 71754112

CALCULATED PROPERTIES

• Acid pKa: 8.214614
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -2.9606338
• LogD (pH = 7.4): -2.7827265
• Log P: -2.7163734
• Molar Refractivity: 115.8303 cm^3
• Polarizability: 46.295918 Å^3
• Polar Surface Area: 186.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds