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butyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-9-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

PubChem CID: 44575724

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Compound Synonyms CHEMBL526713
Prediction Swissadme 0.0
Topological Polar Surface Area 331.0
Hydrogen Bond Donor Count 11.0
Inchi Key KEDJBUGHODJQAX-JCHISVDESA-N
Fcsp3 0.8688524590163934
Rotatable Bond Count 20.0
Heavy Atom Count 82.0
Compound Name butyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-9-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 1166.66
Formal Charge 0.0
Monoisotopic Mass 1166.66
Isotope Atom Count 0.0
Molecular Complexity 2340.0
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1167.4
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 24.0
Iupac Name butyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-9-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 1.0
Prediction Hob 0.0
Esol -9.418390800000003
Inchi InChI=1S/C61H98O21/c1-12-13-23-75-52(74)49-47(80-53-44(69)42(67)35(28-63)77-53)46(71)48(81-54-45(70)43(68)41(66)34(27-62)76-54)55(82-49)79-38-20-21-58(9)36(57(38,7)8)19-22-59(10)37(58)18-17-32-33-25-56(5,6)26-39(61(33,29-64)51(73)50(72)60(32,59)11)78-40(65)24-31(4)16-14-15-30(2)3/h15,17,24,33-39,41-51,53-55,62-64,66-73H,12-14,16,18-23,25-29H2,1-11H3/b31-24+/t33-,34+,35-,36?,37+,38-,39-,41+,42-,43-,44+,45+,46-,47-,48+,49-,50-,51+,53-,54-,55+,58-,59+,60-,61+/m0/s1
Smiles CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC=C5[C@@H]6CC(C[C@@H]([C@@]6([C@@H]([C@@H]([C@]5([C@@]4(CCC3C2(C)C)C)C)O)O)CO)OC(=O)/C=C(\C)/CCC=C(C)C)(C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O
Xlogp 5.8
Defined Bond Stereocenter Count 1.0
Molecular Formula C61H98O21

  • 1. Outgoing r'ship FOUND_IN to/from Symplocos Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
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