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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
Prediction Swissadme 0.0
Topological Polar Surface Area 433.0
Hydrogen Bond Donor Count 16.0
Inchi Key KKZXMLYSEGPOCJ-TVQMTTCNSA-N
Fcsp3 0.9491525423728814
Rotatable Bond Count 14.0
Heavy Atom Count 86.0
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
Monoisotopic Mass 1236.61
Isotope Atom Count 0.0
Molecular Complexity 2410.0
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1237.4
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
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
Total Atom Stereocenter Count 34.0
Total Bond Stereocenter Count 0.0
Prediction Hob 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
Xlogp -2.2
Defined Bond Stereocenter Count 0.0
Molecular Formula C59H96O27

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