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

PubChem CID: 44451372

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Compound Synonyms CHEMBL405492
Prediction Swissadme 0.0
Topological Polar Surface Area 410.0
Hydrogen Bond Donor Count 14.0
Inchi Key ZRJYEURXAUMTGP-HRMAUIDDSA-N
Fcsp3 0.9322033898305084
Rotatable Bond Count 14.0
Heavy Atom Count 85.0
Compound Name [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 1218.6
Formal Charge 0.0
Monoisotopic Mass 1218.6
Isotope Atom Count 0.0
Molecular Complexity 2400.0
Hydrogen Bond Acceptor Count 26.0
Molecular Weight 1219.4
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 32.0
Iupac Name [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Total Atom Stereocenter Count 33.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -5.852425000000008
Inchi InChI=1S/C59H94O26/c1-24-34(64)39(69)46(83-49-44(74)41(71)45(25(2)78-49)82-48-42(72)35(65)28(63)22-76-48)51(77-24)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-62)31(55)11-14-58(32,8)57(26,7)16-18-59)81-52-47(40(70)37(67)30(21-61)80-52)84-50-43(73)38(68)36(66)29(20-60)79-50/h9,23-25,27-52,60-61,63-74H,10-22H2,1-8H3/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-,59+/m1/s1
Smiles C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CCC5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@@]6(C)C=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)C)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O
Xlogp -1.0
Defined Bond Stereocenter Count 0.0
Molecular Formula C59H94O26

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