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[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate

PubChem CID: 101707480

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Topological Polar Surface Area 413.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 78.0
Isotope Atom Count 0.0
Molecular Complexity 1990.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 19.0
Iupac Name [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
Prediction Hob 0.0
Xlogp -1.3
Molecular Formula C51H60O27
Prediction Swissadme 0.0
Inchi Key REEHLPRAHRYJDD-OFXXNLKXSA-N
Fcsp3 0.4901960784313725
Logs -2.553
Rotatable Bond Count 24.0
Logd 0.302
Compound Name [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
Prediction Hob Swissadme 0.0
Exact Mass 1104.33
Formal Charge 0.0
Monoisotopic Mass 1104.33
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1105.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 19.0
Total Bond Stereocenter Count 2.0
Esol -4.452556030769236
Inchi InChI=1S/C51H60O27/c1-24(55)68-22-33-37(61)40(64)42(66)49(72-33)74-44-43(73-35(59)18-12-26-9-15-29(57)16-10-26)32(21-54)71-50(45(44)75-48-41(65)39(63)36(60)30(19-52)70-48)78-51(23-69-34(58)17-11-25-7-13-28(56)14-8-25)46(38(62)31(20-53)77-51)76-47(67)27-5-3-2-4-6-27/h2-18,30-33,36-46,48-50,52-54,56-57,60-66H,19-23H2,1H3/b17-11+,18-12+/t30-,31-,32-,33-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46+,48+,49+,50-,51+/m1/s1
Smiles CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)CO)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O
Nring 7.0
Defined Bond Stereocenter Count 2.0

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