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[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R)-3-[3-[4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxy]-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3-benzoyloxy-4,5-dihydroxyoxan-2-yl]methyl benzoate

PubChem CID: 162921893

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Topological Polar Surface Area 381.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 76.0
Isotope Atom Count 0.0
Molecular Complexity 1920.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 19.0
Iupac Name [(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R)-3-[3-[4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxy]-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3-benzoyloxy-4,5-dihydroxyoxan-2-yl]methyl benzoate
Prediction Hob 0.0
Xlogp -0.6
Molecular Formula C50H60O26
Prediction Swissadme 0.0
Inchi Key IXFWQFYGPMZOMP-YRFSVXAQSA-N
Fcsp3 0.52
Logs -4.103
Rotatable Bond Count 23.0
Logd -0.116
Compound Name [(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R)-3-[3-[4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxy]-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3-benzoyloxy-4,5-dihydroxyoxan-2-yl]methyl benzoate
Prediction Hob Swissadme 0.0
Exact Mass 1076.34
Formal Charge 0.0
Monoisotopic Mass 1076.34
Hydrogen Bond Acceptor Count 26.0
Molecular Weight 1077.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 19.0
Total Bond Stereocenter Count 1.0
Esol -4.815587957894742
Inchi InChI=1S/C50H60O26/c1-23-41(74-47-38(60)36(58)34(56)30(19-51)70-47)40(62)43(68-24(2)54)49(67-23)69-28-16-14-25(18-29(28)65-3)15-17-33(55)72-44-35(57)31(20-52)75-50(44,22-53)76-48-39(61)37(59)42(73-46(64)27-12-8-5-9-13-27)32(71-48)21-66-45(63)26-10-6-4-7-11-26/h4-18,23,30-32,34-44,47-49,51-53,56-62H,19-22H2,1-3H3/t23-,30+,31+,32+,34+,35+,36-,37+,38+,39+,40+,41-,42+,43+,44-,47-,48+,49-,50-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)C=CC(=O)O[C@H]3[C@@H]([C@H](O[C@@]3(CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)O)O)CO)O)OC)OC(=O)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

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