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(2S,3R,4S,5R,6R)-6-[[(3R,4aS,6aS,6bR,8aS,9S,11S,12aS,14aS,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

PubChem CID: 145948667

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Compound Synonyms CHEMBL4299585
Topological Polar Surface Area 335.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 71.0
Isotope Atom Count 0.0
Molecular Complexity 2100.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 25.0
Iupac Name (2S,3R,4S,5R,6R)-6-[[(3R,4aS,6aS,6bR,8aS,9S,11S,12aS,14aS,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Prediction Hob 0.0
Xlogp 1.6
Molecular Formula C50H76O21
Prediction Swissadme 0.0
Inchi Key UQCQRSHWIVBHAZ-VZNIBWDRSA-N
Fcsp3 0.88
Logs -3.188
Rotatable Bond Count 11.0
Logd 3.641
Compound Name (2S,3R,4S,5R,6R)-6-[[(3R,4aS,6aS,6bR,8aS,9S,11S,12aS,14aS,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 1012.49
Formal Charge 0.0
Monoisotopic Mass 1012.49
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1013.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 0.0
Esol -5.830149400000002
Inchi InChI=1S/C50H76O21/c1-20-29(54)31(56)35(60)41(65-20)70-37-32(57)30(55)25(19-51)67-42(37)71-38-34(59)33(58)36(40(61)62)69-43(38)68-27-11-12-48(7)26(45(27,3)4)10-13-50(9)39(48)24(53)16-22-23-17-46(5,44(63)64)18-28(66-21(2)52)47(23,6)14-15-49(22,50)8/h16,20,23,25-39,41-43,51,54-60H,10-15,17-19H2,1-9H3,(H,61,62)(H,63,64)/t20-,23+,25+,26-,27-,28+,29-,30+,31+,32-,33-,34+,35+,36+,37+,38-,39+,41-,42-,43-,46+,47+,48-,49+,50+/m1/s1
Smiles C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2O[C@@H]3[C@H]([C@H]([C@H](O[C@H]3O[C@@H]4CC[C@@]5([C@@H](C4(C)C)CC[C@]6([C@H]5C(=O)C=C7[C@@]6(CC[C@]8([C@H]7C[C@](C[C@@H]8OC(=O)C)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

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