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

PubChem CID: 22524482

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Prediction Swissadme 0.0
Topological Polar Surface Area 312.0
Hydrogen Bond Donor Count 11.0
Inchi Key JTXVTHCLTOUSSL-GMIZUHPGSA-N
Fcsp3 0.9166666666666666
Rotatable Bond Count 10.0
Heavy Atom Count 67.0
Compound Name (2S,3S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 956.498
Formal Charge 0.0
Monoisotopic Mass 956.498
Isotope Atom Count 0.0
Molecular Complexity 1880.0
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 957.1
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 15.0
Iupac Name (2S,3S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid
Total Atom Stereocenter Count 24.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -6.090625400000006
Inchi InChI=1S/C48H76O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-26,28-38,40-42,49-51,53-59H,9-20H2,1-7H3,(H,60,61)/t22?,23-,24-,25?,26?,28?,29-,30+,31-,32-,33+,34-,35-,36+,37-,38-,40+,41+,42-,44?,45?,46?,47?,48?/m1/s1
Smiles CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(=O)C1)C)C)C)(C)CO)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@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)CO)O)O)O)C)C
Xlogp 1.6
Defined Bond Stereocenter Count 0.0
Molecular Formula C48H76O19

  • 1. Outgoing r'ship FOUND_IN to/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients
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