N,N-dimethyl-4-{[(2S,4R,5S,6S,7R)-5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-11-yl]methyl}piperazine-1-sulfonamide

• ChemBase ID: 226576
• Molecular Formular: C21H31N3O11S
• Molecular Mass: 533.54934
• Monoisotopic Mass: 533.16792983
• SMILES: S(=O)(=O)(N1CCN(Cc2c3c([C@H]4[C@H](OC3=O)[C@H]([C@@H]([C@H](O4)CO)O)O)c(c(c2O)OC)O)CC1)N(C)C
• 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)N(C)C)O)OC
• InChI: InChI=1S/C21H31N3O11S/c1-22(2)36(31,32)24-6-4-23(5-7-24)8-10-12-13(16(28)19(33-3)14(10)26)18-20(35-21(12)30)17(29)15(27)11(9-25)34-18/h11,15,17-18,20,25-29H,4-9H2,1-3H3/t11-,15-,17+,18+,20-/m1/s1
• InChIKey: XQFOAQWCTWXZON-NSJDZECESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-{[(2S,4R,5S,6S,7R)-5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-11-yl]methyl}piperazine-1-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-4-{[(2S,4R,5S,6S,7R)-5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-11-yl]methyl}piperazine-1-sulfonamide

Database IDs

• PubChem SID: 164282486
• PubChem CID: 71753738

CALCULATED PROPERTIES

• Acid pKa: 8.214583
• H Acceptors: 12
• H Donor: 5
• LogD (pH = 5.5): -2.9643593
• LogD (pH = 7.4): -2.791309
• Log P: -2.7250757
• Molar Refractivity: 124.3984 cm^3
• Polarizability: 49.63875 Å^3
• Polar Surface Area: 189.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds