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

PubChem CID: 21577281

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Compound Synonyms CHEMBL503811
Topological Polar Surface Area 433.0
Hydrogen Bond Donor Count 16.0
Heavy Atom Count 86.0
Isotope Atom Count 0.0
Molecular Complexity 2410.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 34.0
Iupac Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Nih Violation True
Prediction Hob 0.0
Xlogp -2.2
Is Pains False
Molecular Formula C59H96O27
Prediction Swissadme 0.0
Inchi Key KKZXMLYSEGPOCJ-TVQMTTCNSA-N
Fcsp3 0.9491525423728814
Rotatable Bond Count 14.0
Compound Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 1236.61
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 1236.61
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1237.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 34.0
Total Bond Stereocenter Count 0.0
Esol -5.182918000000007
Inchi InChI=1S/C59H96O27/c1-23-11-16-59(53(75)86-50-43(73)40(70)37(67)29(82-50)22-78-48-41(71)38(68)35(65)27(19-60)80-48)18-17-56(6)25(47(59)58(23,8)76)9-10-31-55(5)14-13-32(54(3,4)30(55)12-15-57(31,56)7)83-52-46(34(64)26(62)21-77-52)85-51-44(74)45(33(63)24(2)79-51)84-49-42(72)39(69)36(66)28(20-61)81-49/h9,23-24,26-52,60-74,76H,10-22H2,1-8H3/t23-,24+,26+,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]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
Defined Bond Stereocenter Count 0.0

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