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

PubChem CID: 70697864

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Compound Synonyms gummiferaoside C, CHEBI:65988
Prediction Swissadme 0.0
Topological Polar Surface Area 768.0
Hydrogen Bond Donor Count 25.0
Inchi Key MGIDRSGNPPWHNL-AQNAKNDQSA-N
Fcsp3 0.8407079646017699
Rotatable Bond Count 43.0
Heavy Atom Count 163.0
Compound Name [(2S,3R,4S,5S,6R)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-[(2E,6S)-6-[(2S,3R,4R,5S,6R)-5-[(2E,6R)-6-[(2S,3R,4R,5S,6R)-5-[(2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 2336.14
Formal Charge 0.0
Monoisotopic Mass 2335.14
Isotope Atom Count 0.0
Molecular Complexity 5180.0
Hydrogen Bond Acceptor Count 50.0
Molecular Weight 2336.6
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 57.0
Iupac Name [(2S,3R,4S,5S,6R)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-[(2E,6S)-6-[(2S,3R,4R,5S,6R)-5-[(2E,6R)-6-[(2S,3R,4R,5S,6R)-5-[(2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Total Atom Stereocenter Count 57.0
Total Bond Stereocenter Count 3.0
Prediction Hob 0.0
Esol -11.243325399999968
Inchi InChI=1S/C113H178O50/c1-22-107(16,161-99-83(135)73(125)67(119)51(8)146-99)36-26-29-48(5)93(140)155-88-53(10)149-101(86(138)79(88)131)163-109(18,24-3)37-27-30-49(6)94(141)156-87-52(9)148-100(85(137)78(87)130)162-108(17,23-2)35-25-28-47(4)92(139)153-65-42-113(104(142)160-103-91(75(127)70(122)59(44-115)151-103)158-97-84(136)77(129)89(54(11)147-97)157-96-80(132)68(120)57(116)45-143-96)56(40-105(65,12)13)55-31-32-62-110(19)38-34-64(106(14,15)61(110)33-39-111(62,20)112(55,21)41-63(113)117)154-102-90(159-98-82(134)74(126)69(121)58(43-114)150-98)76(128)71(123)60(152-102)46-144-95-81(133)72(124)66(118)50(7)145-95/h22-24,28-31,50-54,56-91,95-103,114-138H,1-3,25-27,32-46H2,4-21H3/b47-28+,48-29+,49-30+/t50-,51-,52-,53-,54-,56+,57-,58-,59-,60-,61+,62-,63-,64+,65+,66+,67-,68+,69-,70-,71-,72+,73+,74+,75+,76+,77-,78-,79-,80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,91-,95-,96+,97-,98+,99+,100+,101+,102+,103+,107+,108-,109+,110+,111-,112-,113-/m1/s1
Smiles C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(C[C@H]([C@@]7([C@H]6CC([C@H](C7)OC(=O)/C(=C/CC[C@@](C)(C=C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C)OC(=O)/C(=C/CC[C@](C)(C=C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C)OC(=O)/C(=C/CC[C@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)O)O)O)/C)O)O)/C)O)O)/C)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O
Xlogp -0.4
Defined Bond Stereocenter Count 3.0
Molecular Formula C113H178O50

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