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

• ChemBase ID: 227283
• Molecular Formular: C25H29NO9
• Molecular Mass: 487.49906
• Monoisotopic Mass: 487.18423151
• 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)CN1CC(CC1)c1ccccc1
• Canonical SMILES: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1CN1CCC(C1)c1ccccc1)O)OC
• InChI: InChI=1S/C25H29NO9/c1-33-23-18(28)14(10-26-8-7-13(9-26)12-5-3-2-4-6-12)16-17(20(23)30)22-24(35-25(16)32)21(31)19(29)15(11-27)34-22/h2-6,13,15,19,21-22,24,27-31H,7-11H2,1H3/t13?,15-,19-,21+,22+,24-/m1/s1
• InChIKey: ZVISHGGRQSHCBS-GQNYGSEFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283193
• PubChem CID: 71754413

CALCULATED PROPERTIES

• Acid pKa: 7.60108
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -2.1641579
• LogD (pH = 7.4): -0.56793016
• Log P: -0.3337064
• Molar Refractivity: 124.0156 cm^3
• Polarizability: 48.40791 Å^3
• Polar Surface Area: 149.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds