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(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(E,2S)-6-hydroperoxy-6-methyl-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 122179020

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Compound Synonyms CHEMBL3581708, BDBM50090476
Topological Polar Surface Area 269.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 58.0
Isotope Atom Count 0.0
Molecular Complexity 1460.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 21.0
Iupac Name (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(E,2S)-6-hydroperoxy-6-methyl-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Nih Violation True
Prediction Hob 0.0
Xlogp 0.9
Is Pains False
Molecular Formula C42H72O16
Prediction Swissadme 0.0
Inchi Key OUZGLMQJFNSAPO-GXCPRVIISA-N
Fcsp3 0.9523809523809524
Rotatable Bond Count 11.0
Compound Name (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(E,2S)-6-hydroperoxy-6-methyl-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 832.482
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 832.482
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 833.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 21.0
Total Bond Stereocenter Count 1.0
Esol -4.839436400000003
Inchi InChI=1S/C42H72O16/c1-37(2,58-53)12-9-13-42(8,57-36-33(51)31(49)29(47)24(56-36)19-54-35-32(50)30(48)28(46)23(18-43)55-35)20-10-14-41(7)27(20)21(44)16-26-39(5)17-22(45)34(52)38(3,4)25(39)11-15-40(26,41)6/h9,12,20-36,43-53H,10-11,13-19H2,1-8H3/b12-9+/t20-,21+,22+,23+,24+,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,39-,40+,41+,42-/m0/s1
Smiles C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@H]([C@H]4[C@]2(CC[C@@H]4[C@](C)(C/C=C/C(C)(C)OO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)O)(C[C@H]([C@@H](C3(C)C)O)O)C
Defined Bond Stereocenter Count 1.0

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