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

• ChemBase ID: 226721
• Molecular Formular: C19H25NO9
• Molecular Mass: 411.4031
• Monoisotopic Mass: 411.15293139
• 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)CN1CCCC1
• Canonical SMILES: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1CN1CCCC1)O)OC
• InChI: InChI=1S/C19H25NO9/c1-27-17-12(22)8(6-20-4-2-3-5-20)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: GBGVNTVOLLKVBG-HBPTYVBASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282631
• PubChem CID: 71753875

CALCULATED PROPERTIES

• Acid pKa: 8.408769
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -3.0636036
• LogD (pH = 7.4): -1.4487722
• Log P: -1.3064343
• Molar Refractivity: 99.449 cm^3
• Polarizability: 38.991024 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