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

• ChemBase ID: 226698
• Molecular Formular: C26H32N2O10
• Molecular Mass: 532.53968
• Monoisotopic Mass: 532.20569523
• 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)CN1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1CN1CCN(CC1)c1ccccc1OC)O)OC
• InChI: InChI=1S/C26H32N2O10/c1-35-15-6-4-3-5-14(15)28-9-7-27(8-10-28)11-13-17-18(21(32)24(36-2)19(13)30)23-25(38-26(17)34)22(33)20(31)16(12-29)37-23/h3-6,16,20,22-23,25,29-33H,7-12H2,1-2H3/t16-,20-,22+,23+,25-/m1/s1
• InChIKey: JFEOPCFRJBQWAI-HETCPIBUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282608
• PubChem CID: 71753852

CALCULATED PROPERTIES

• H Donor: 5
• LogD (pH = 5.5): -0.88251394
• LogD (pH = 7.4): 0.15544102
• Log P: 0.10343203
• Molar Refractivity: 134.9198 cm^3
• Polarizability: 52.194378 Å^3
• Polar Surface Area: 161.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 8.234692
• H Acceptors: 11

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds