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5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

PubChem CID: 44566925

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Compound Synonyms CHEMBL498929
Topological Polar Surface Area 399.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 84.0
Isotope Atom Count 0.0
Molecular Complexity 2400.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 29.0
Iupac Name 5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Prediction Hob 0.0
Xlogp -1.0
Molecular Formula C58H92O26
Prediction Swissadme 0.0
Inchi Key QMQSJDGDSOBHKK-WVWQZMMTSA-N
Fcsp3 0.9310344827586208
Logs -3.003
Rotatable Bond Count 18.0
Logd 1.073
Compound Name 5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 1204.59
Formal Charge 0.0
Monoisotopic Mass 1204.59
Hydrogen Bond Acceptor Count 26.0
Molecular Weight 1205.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 0.0
Esol -5.526657600000005
Inchi InChI=1S/C58H92O26/c1-25(2)15-26-16-56(8,73)47-27-9-10-33-54(6)13-12-34(52(3,4)32(54)11-14-55(33,7)57(27)23-58(47,84-26)77-24-57)81-51-46(83-49-42(69)37(64)29(19-59)78-49)45(28(60)20-75-51)82-50-44(71)41(68)39(66)31(80-50)22-76-48-43(70)40(67)38(65)30(79-48)21-74-36(63)18-53(5,72)17-35(61)62/h15,26-34,37-51,59-60,64-73H,9-14,16-24H2,1-8H3,(H,61,62)/t26-,27+,28-,29-,30+,31+,32-,33+,34-,37-,38+,39+,40-,41-,42+,43+,44+,45-,46+,47-,48+,49-,50-,51-,53?,54-,55+,56-,57-,58-/m0/s1
Smiles CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COC(=O)CC(C)(CC(=O)O)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)C)(C)O)C
Nring 10.0
Defined Bond Stereocenter Count 0.0

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