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

• ChemBase ID: 227169
• Molecular Formular: C19H25NO9S
• Molecular Mass: 443.4681
• Monoisotopic Mass: 443.12500239
• 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)CN1CCSCC1
• Canonical SMILES: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1CN1CCSCC1)O)OC
• InChI: InChI=1S/C19H25NO9S/c1-27-17-12(22)8(6-20-2-4-30-5-3-20)10-11(14(17)24)16-18(29-19(10)26)15(25)13(23)9(7-21)28-16/h9,13,15-16,18,21-25H,2-7H2,1H3/t9-,13-,15+,16+,18-/m1/s1
• InChIKey: ZTUNNYRKNQBCRN-HBPTYVBASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283079
• PubChem CID: 71754301

CALCULATED PROPERTIES

• Acid pKa: 8.238949
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -2.177961
• LogD (pH = 7.4): -1.078417
• Log P: -1.1435246
• Molar Refractivity: 107.2681 cm^3
• Polarizability: 42.054714 Å^3
• Polar Surface Area: 149.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds