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[(2S,3R,4R,5R,6R)-6-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

PubChem CID: 163005042

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Topological Polar Surface Area 515.0
Hydrogen Bond Donor Count 17.0
Heavy Atom Count 96.0
Isotope Atom Count 0.0
Molecular Complexity 2630.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 25.0
Iupac Name [(2S,3R,4R,5R,6R)-6-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Prediction Hob 0.0
Xlogp -1.4
Molecular Formula C63H72O33
Prediction Swissadme 0.0
Inchi Key KFFACXIEJNBDHX-XCJWAKNFSA-N
Fcsp3 0.4761904761904761
Logs -2.931
Rotatable Bond Count 22.0
Logd 0.652
Compound Name [(2S,3R,4R,5R,6R)-6-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 1356.4
Formal Charge 0.0
Monoisotopic Mass 1356.4
Hydrogen Bond Acceptor Count 33.0
Molecular Weight 1357.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 2.0
Esol -5.790196533333342
Inchi InChI=1S/C63H72O33/c1-24-41(71)44(74)49(79)59(86-24)88-32-19-33(68)40-34(20-32)89-55(28-9-15-31(67)16-10-28)58(43(40)73)96-63-53(83)48(78)57(37(92-63)23-85-39(70)18-8-27-5-13-30(66)14-6-27)95-62-52(82)47(77)56(36(91-62)22-84-38(69)17-7-26-3-11-29(65)12-4-26)94-60-51(81)46(76)54(25(2)87-60)93-61-50(80)45(75)42(72)35(21-64)90-61/h3-20,24-25,35-37,41-42,44-54,56-57,59-68,71-72,74-83H,21-23H2,1-2H3/b17-7+,18-8+/t24-,25-,35-,36+,37-,41-,42-,44+,45+,46-,47-,48+,49+,50-,51+,52-,53+,54-,56+,57+,59+,60-,61-,62-,63+/m1/s1
Smiles C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@H]([C@@H]([C@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O[C@@H]6[C@@H]([C@H]([C@H]([C@@H](O6)COC(=O)/C=C/C7=CC=C(C=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)C)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)C1=CC=C(C=C1)O)O)O)O)O
Nring 10.0
Defined Bond Stereocenter Count 2.0

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