ethyl 2-{[(3S,6S)-6-[(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]formamido}acetate

• ChemBase ID: 183161
• Molecular Formular: C25H25NO12
• Molecular Mass: 531.4655
• Monoisotopic Mass: 531.13767525
• SMILES: C1(O[C@H](C(C([C@@H]1O)O)O)Oc1c(c(c2c(=O)cc(oc2c1)c1ccccc1)O)O)C(=O)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)C1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)C(C([C@@H]1O)O)O
• InChI: InChI=1S/C25H25NO12/c1-2-35-16(28)10-26-24(34)23-21(32)20(31)22(33)25(38-23)37-15-9-14-17(19(30)18(15)29)12(27)8-13(36-14)11-6-4-3-5-7-11/h3-9,20-23,25,29-33H,2,10H2,1H3,(H,26,34)/t20?,21-,22?,23?,25+/m0/s1
• InChIKey: MVWBYZZUZQBMFZ-ULFWOCBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(3S,6S)-6-[(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]formamido}acetate
• IUPAC Traditional name: ethyl 2-{[(3S,6S)-6-[(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]formamido}acetate

Database IDs

• PubChem SID: 164239071
• PubChem CID: 16395630

CALCULATED PROPERTIES

• Acid pKa: 8.708922
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): 0.15604843
• LogD (pH = 7.4): 0.13568915
• Log P: 0.15631434
• Molar Refractivity: 127.2469 cm^3
• Polarizability: 49.650208 Å^3
• Polar Surface Area: 201.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds