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(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

PubChem CID: 21576237

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Topological Polar Surface Area 309.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 67.0
Isotope Atom Count 0.0
Molecular Complexity 1910.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 22.0
Iupac Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Prediction Hob 0.0
Xlogp 2.9
Molecular Formula C48H76O19
Prediction Swissadme 0.0
Inchi Key AIAOQTBKFWFIJZ-DBXTYQKRSA-N
Fcsp3 0.8958333333333334
Logs -3.193
Rotatable Bond Count 12.0
Logd 1.745
Compound Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 956.498
Formal Charge 0.0
Monoisotopic Mass 956.498
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 957.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 22.0
Total Bond Stereocenter Count 0.0
Esol -6.815425400000007
Inchi InChI=1S/C48H76O19/c1-20(2)40(61)67-37-38(62-21(3)51)48(19-50)23(17-43(37,4)5)22-11-12-26-45(8)15-14-27(44(6,7)25(45)13-16-46(26,9)47(22,10)35(57)36(48)58)64-42-34(31(55)30(54)33(65-42)39(59)60)66-41-32(56)29(53)28(52)24(18-49)63-41/h11,20,23-38,41-42,49-50,52-58H,12-19H2,1-10H3,(H,59,60)/t23-,24+,25-,26+,27-,28+,29-,30-,31-,32+,33-,34+,35-,36+,37-,38-,41-,42+,45-,46+,47-,48-/m0/s1
Smiles CC(C)C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)CO)OC(=O)C
Nring 7.0
Defined Bond Stereocenter Count 0.0

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