methyl (2S,3E,4S)-3-ethylidene-4-(2-oxo-2-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

• ChemBase ID: 305465
• Molecular Formular: C31H42O17
• Molecular Mass: 686.65498
• Monoisotopic Mass: 686.24219988
• SMILES: [C@@H]1(/C(=C\C)/[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCCc1ccc(cc1)O)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=C\C)CC(=O)OC[C@H]2O[C@@H](OCCc3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1
• InChIKey: STKUCSFEBXPTAY-DTYPFZMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3E,4S)-3-ethylidene-4-(2-oxo-2-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
• IUPAC Traditional name: methyl (4S,5E,6S)-5-ethylidene-4-(2-oxo-2-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate
• Synonyms: Nuezhenide

Database IDs

• CAS Number: 39011-92-2

CALCULATED PROPERTIES

• Acid pKa: 10.193797
• H Acceptors: 15
• H Donor: 8
• LogD (pH = 5.5): -1.3560033
• LogD (pH = 7.4): -1.3566884
• Log P: -1.3559946
• Molar Refractivity: 158.6506 cm^3
• Polarizability: 64.006325 Å^3
• Polar Surface Area: 260.59 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder