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

• ChemBase ID: 227192
• Molecular Formular: C27H34N2O10
• Molecular Mass: 546.56626
• Monoisotopic Mass: 546.2213453
• 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(CC1)CCOc1ccccc1
• 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)CCOc1ccccc1)O)OC
• InChI: InChI=1S/C27H34N2O10/c1-36-25-20(31)16(13-29-9-7-28(8-10-29)11-12-37-15-5-3-2-4-6-15)18-19(22(25)33)24-26(39-27(18)35)23(34)21(32)17(14-30)38-24/h2-6,17,21,23-24,26,30-34H,7-14H2,1H3/t17-,21-,23+,24+,26-/m1/s1
• InChIKey: GPPNFRHQOAAGBZ-AFOYLGMVSA-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-phenoxyethyl)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-phenoxyethyl)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: 164283102
• PubChem CID: 71754324

CALCULATED PROPERTIES

• Acid pKa: 8.304067
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -1.830824
• LogD (pH = 7.4): -0.23805653
• Log P: -0.13475083
• Molar Refractivity: 138.5103 cm^3
• Polarizability: 54.389725 Å^3
• Polar Surface Area: 161.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds