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Bayogenin 3-O-cellobioside

PubChem CID: 441910

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Compound Synonyms Bayogenin 3-O-cellobioside, 92622-05-4, (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, 3beta-[O-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-2beta,23-dihydroxyolean-12-en-28-oic acid, C08932, CHEBI:2999, DTXSID80331667, Q27105921
Prediction Swissadme 0.0
Topological Polar Surface Area 256.0
Hydrogen Bond Donor Count 10.0
Inchi Key GQPGGSOQFNPVJI-XXRVHFCASA-N
Fcsp3 0.9285714285714286
Rotatable Bond Count 8.0
Heavy Atom Count 57.0
Compound Name Bayogenin 3-O-cellobioside
Prediction Hob Swissadme 0.0
Exact Mass 812.456
Formal Charge 0.0
Monoisotopic Mass 812.456
Isotope Atom Count 0.0
Molecular Complexity 1540.0
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 813.0
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 20.0
Iupac Name (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Total Atom Stereocenter Count 20.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -5.329044200000002
Inchi InChI=1S/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)29(49)32(24(18-44)55-35)56-34-30(50)28(48)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1
Smiles C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C
Xlogp 1.6
Defined Bond Stereocenter Count 0.0
Molecular Formula C42H68O15

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