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

• ChemBase ID: 226863
• Molecular Formular: C20H27NO9
• Molecular Mass: 425.42968
• Monoisotopic Mass: 425.16858145
• 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)CN1CCCCC1
• Canonical SMILES: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1CN1CCCCC1)O)OC
• InChI: InChI=1S/C20H27NO9/c1-28-18-13(23)9(7-21-5-3-2-4-6-21)11-12(15(18)25)17-19(30-20(11)27)16(26)14(24)10(8-22)29-17/h10,14,16-17,19,22-26H,2-8H2,1H3/t10-,14-,16+,17+,19-/m1/s1
• InChIKey: PXKRADMBKLYNQM-DGOWFPMBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282773
• PubChem CID: 71754011

CALCULATED PROPERTIES

• Acid pKa: 8.446732
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -2.4822989
• LogD (pH = 7.4): -0.9628206
• Log P: -0.8791005
• Molar Refractivity: 104.05 cm^3
• Polarizability: 40.812477 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