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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

PubChem CID: 10677815

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Prediction Swissadme 0.0
Topological Polar Surface Area 393.0
Hydrogen Bond Donor Count 14.0
Inchi Key XXZQNKJMRPQLND-RNAHOJDESA-N
Fcsp3 0.913793103448276
Rotatable Bond Count 13.0
Heavy Atom Count 83.0
Compound Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 1188.59
Formal Charge 0.0
Monoisotopic Mass 1188.59
Isotope Atom Count 0.0
Molecular Complexity 2350.0
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 1189.3
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 32.0
Iupac Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Total Atom Stereocenter Count 32.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -5.436163800000006
Inchi InChI=1S/C58H92O25/c1-23-11-16-58(53(73)83-51-42(70)39(67)36(64)29(20-59)77-51)18-17-56(7)26(27(58)19-23)9-10-32-55(6)14-13-33(54(4,5)31(55)12-15-57(32,56)8)79-48-44(72)45(28(61)22-74-48)80-52-47(82-50-41(69)38(66)35(63)25(3)76-50)43(71)46(30(21-60)78-52)81-49-40(68)37(65)34(62)24(2)75-49/h9,24-25,27-52,59-72H,1,10-22H2,2-8H3/t24-,25-,27-,28+,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40+,41+,42+,43-,44+,45-,46+,47+,48-,49-,50-,51-,52-,55-,56+,57+,58-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H](CO[C@H]([C@@H]4O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7(CC[C@@]9([C@H]8CC(=C)CC9)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)O)CO)O)O)O
Xlogp -1.5
Defined Bond Stereocenter Count 0.0
Molecular Formula C58H92O25

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