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

PubChem CID: 10034247

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Topological Polar Surface Area 431.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 82.0
Isotope Atom Count 0.0
Molecular Complexity 2110.0
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-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate
Prediction Hob 0.0
Xlogp -1.4
Molecular Formula C53H64O29
Prediction Swissadme 0.0
Inchi Key ZRKQSSRWYUKTRH-KUDGPSRDSA-N
Fcsp3 0.5094339622641509
Logs -2.547
Rotatable Bond Count 26.0
Logd 0.277
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-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate
Prediction Hob Swissadme 0.0
Exact Mass 1164.35
Formal Charge 0.0
Monoisotopic Mass 1164.35
Hydrogen Bond Acceptor Count 29.0
Molecular Weight 1165.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 19.0
Total Bond Stereocenter Count 2.0
Esol -4.646748224390246
Inchi InChI=1S/C53H64O29/c1-24(57)72-22-35-39(63)42(66)44(68)51(76-35)78-46-45(77-37(61)16-12-26-10-14-29(59)31(18-26)71-3)34(21-56)75-52(47(46)79-50-43(67)41(65)38(62)32(19-54)74-50)82-53(23-73-36(60)15-11-25-9-13-28(58)30(17-25)70-2)48(40(64)33(20-55)81-53)80-49(69)27-7-5-4-6-8-27/h4-18,32-35,38-48,50-52,54-56,58-59,62-68H,19-23H2,1-3H3/b15-11+,16-12+/t32-,33-,34-,35-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47-,48+,50+,51+,52-,53+/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)OC)CO)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O)O
Nring 7.0
Defined Bond Stereocenter Count 2.0

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