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(2S,3S,4S,5R,6R)-6-[[(2R,6aR,8aR,9R,11R,14bS)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-2-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

PubChem CID: 11968698

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Topological Polar Surface Area 335.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 71.0
Isotope Atom Count 0.0
Molecular Complexity 2090.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 21.0
Iupac Name (2S,3S,4S,5R,6R)-6-[[(2R,6aR,8aR,9R,11R,14bS)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-2-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Prediction Hob 0.0
Xlogp 3.2
Molecular Formula C50H76O21
Prediction Swissadme 0.0
Inchi Key GUQRPJIGNVZDMJ-NBXKVVTISA-N
Fcsp3 0.88
Logs -2.712
Rotatable Bond Count 11.0
Logd 1.411
Compound Name (2S,3S,4S,5R,6R)-6-[[(2R,6aR,8aR,9R,11R,14bS)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-2-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-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 26.0
Total Bond Stereocenter Count 0.0
Esol -7.4240494
Inchi InChI=1S/C50H76O21/c1-20-28(52)29(53)34(58)41(65-20)70-38-33(57)31(55)36(40(61)62)69-43(38)71-37-32(56)30(54)35(39(59)60)68-42(37)67-22-16-45(3,4)25-12-13-50(9)26(48(25,7)17-22)11-10-23-24-18-46(5,44(63)64)19-27(66-21(2)51)47(24,6)14-15-49(23,50)8/h10-11,20,22-38,41-43,52-58H,12-19H2,1-9H3,(H,59,60)(H,61,62)(H,63,64)/t20-,22+,23?,24?,25?,26?,27+,28-,29+,30-,31-,32-,33-,34+,35-,36-,37+,38+,41-,42+,43-,46+,47+,48-,49?,50+/m0/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]4C[C@]5(C(CC[C@@]6(C5C=CC7C6(CC[C@@]8(C7C[C@@](C[C@H]8OC(=O)C)(C)C(=O)O)C)C)C)C(C4)(C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O
Nring 8.0
Defined Bond Stereocenter Count 0.0

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