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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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Prediction Swissadme 0.0
Topological Polar Surface Area 375.0
Hydrogen Bond Donor Count 11.0
Inchi Key ADMVOMDWHCGMPZ-KVTKYYLJSA-N
Fcsp3 0.5208333333333334
Rotatable Bond Count 21.0
Heavy Atom Count 73.0
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
Monoisotopic Mass 1034.33
Isotope Atom Count 0.0
Molecular Complexity 1800.0
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 1035.0
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
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
Total Atom Stereocenter Count 19.0
Total Bond Stereocenter Count 1.0
Prediction Hob 0.0
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
Xlogp -1.1
Defined Bond Stereocenter Count 1.0
Molecular Formula C48H58O25

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