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[(2R,3S,4R,5R,6R)-3-benzoyloxy-6-[(2S,3S,4R,5R)-3-[(E)-3-[4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-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-enoyl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl benzoate

PubChem CID: 101707478

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Topological Polar Surface Area 375.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 73.0
Isotope Atom Count 0.0
Molecular Complexity 1800.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 19.0
Iupac Name [(2R,3S,4R,5R,6R)-3-benzoyloxy-6-[(2S,3S,4R,5R)-3-[(E)-3-[4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-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-enoyl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl benzoate
Nih Violation True
Prediction Hob 0.0
Xlogp -1.1
Is Pains False
Molecular Formula C48H58O25
Prediction Swissadme 0.0
Inchi Key ADMVOMDWHCGMPZ-KVTKYYLJSA-N
Fcsp3 0.5208333333333334
Rotatable Bond Count 21.0
Compound Name [(2R,3S,4R,5R,6R)-3-benzoyloxy-6-[(2S,3S,4R,5R)-3-[(E)-3-[4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-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-enoyl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl benzoate
Prediction Hob Swissadme 0.0
Exact Mass 1034.33
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 1034.33
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 1035.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 19.0
Total Bond Stereocenter Count 1.0
Esol -4.335061153424662
Inchi InChI=1S/C48H58O25/c1-22-40(71-46-37(58)34(55)32(53)28(18-49)67-46)35(56)38(59)45(65-22)66-26-15-13-23(17-27(26)63-2)14-16-31(52)69-42-33(54)29(19-50)72-48(42,21-51)73-47-39(60)36(57)41(70-44(62)25-11-7-4-8-12-25)30(68-47)20-64-43(61)24-9-5-3-6-10-24/h3-17,22,28-30,32-42,45-47,49-51,53-60H,18-21H2,1-2H3/b16-14+/t22-,28+,29+,30+,32+,33+,34-,35-,36+,37+,38+,39+,40-,41+,42-,45-,46-,47+,48-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)/C=C/C(=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)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Defined Bond Stereocenter Count 1.0

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