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

• ChemBase ID: 226937
• Molecular Formular: C21H29NO9
• Molecular Mass: 439.45626
• Monoisotopic Mass: 439.18423151
• 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)CN1CCC(CC1)C
• Canonical SMILES: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1CN1CCC(CC1)C)O)OC
• InChI: InChI=1S/C21H29NO9/c1-9-3-5-22(6-4-9)7-10-12-13(16(26)19(29-2)14(10)24)18-20(31-21(12)28)17(27)15(25)11(8-23)30-18/h9,11,15,17-18,20,23-27H,3-8H2,1-2H3/t11-,15-,17+,18+,20-/m1/s1
• InChIKey: ORUOEMXUBNEZRA-NSJDZECESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282847
• PubChem CID: 71754082

CALCULATED PROPERTIES

• Acid pKa: 8.537168
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -2.3901076
• LogD (pH = 7.4): -0.8201467
• Log P: -0.688652
• Molar Refractivity: 108.5986 cm^3
• Polarizability: 42.63568 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