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

• ChemBase ID: 227058
• 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(c2cc(OC)ccc2)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)c1cccc(c1)OC)O)OC
• InChI: InChI=1S/C26H32N2O10/c1-35-14-5-3-4-13(10-14)28-8-6-27(7-9-28)11-15-17-18(21(32)24(36-2)19(15)30)23-25(38-26(17)34)22(33)20(31)16(12-29)37-23/h3-5,10,16,20,22-23,25,29-33H,6-9,11-12H2,1-2H3/t16-,20-,22+,23+,25-/m1/s1
• InChIKey: VRWDIBQFHRMLED-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-(3-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-(3-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: 164282968
• PubChem CID: 71754196

CALCULATED PROPERTIES

• Acid pKa: 8.2401495
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -0.9779837
• LogD (pH = 7.4): 0.13695784
• Log P: 0.06833764
• Molar Refractivity: 134.9198 cm^3
• Polarizability: 52.193443 Å^3
• Polar Surface Area: 161.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds