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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
Prediction Swissadme 0.0
Topological Polar Surface Area 269.0
Hydrogen Bond Donor Count 11.0
Inchi Key OUZGLMQJFNSAPO-GXCPRVIISA-N
Fcsp3 0.9523809523809524
Rotatable Bond Count 11.0
Heavy Atom Count 58.0
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
Monoisotopic Mass 832.482
Isotope Atom Count 0.0
Molecular Complexity 1460.0
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 833.0
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
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
Total Atom Stereocenter Count 21.0
Total Bond Stereocenter Count 1.0
Prediction Hob 0.0
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
Xlogp 0.9
Defined Bond Stereocenter Count 1.0
Molecular Formula C42H72O16

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