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(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(E,2S)-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,12-dihydroxy-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]-6-hydroperoxy-6-methylhept-4-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

PubChem CID: 122179019

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Compound Synonyms CHEMBL3581707, BDBM50090477
Prediction Swissadme 0.0
Topological Polar Surface Area 407.0
Hydrogen Bond Donor Count 16.0
Inchi Key OQACYWGPSOYTRY-QPGJYUSKSA-N
Fcsp3 0.9629629629629628
Rotatable Bond Count 16.0
Heavy Atom Count 79.0
Compound Name (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(E,2S)-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,12-dihydroxy-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]-6-hydroperoxy-6-methylhept-4-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1140.59
Formal Charge 0.0
Monoisotopic Mass 1140.59
Isotope Atom Count 0.0
Molecular Complexity 2070.0
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 1141.3
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 31.0
Iupac Name (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(E,2S)-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,12-dihydroxy-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]-6-hydroperoxy-6-methylhept-4-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Total Atom Stereocenter Count 31.0
Total Bond Stereocenter Count 1.0
Prediction Hob 0.0
Esol -4.7260910000000065
Inchi InChI=1S/C54H92O25/c1-22-32(59)36(63)40(67)45(72-22)71-21-28-35(62)38(65)42(69)47(75-28)78-54(9,14-10-13-49(2,3)79-70)23-11-15-53(8)31(23)24(57)17-30-51(6)18-25(58)44(50(4,5)29(51)12-16-52(30,53)7)77-48-43(39(66)34(61)27(20-56)74-48)76-46-41(68)37(64)33(60)26(19-55)73-46/h10,13,22-48,55-70H,11-12,14-21H2,1-9H3/b13-10+/t22-,23-,24+,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45+,46-,47-,48-,51-,52+,53+,54-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@](C)(C/C=C/C(C)(C)OO)[C@H]3CC[C@@]4([C@@H]3[C@@H](C[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6(C)C)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)O)C)C)O)C)O)O)O)O)O)O
Xlogp -1.8
Defined Bond Stereocenter Count 1.0
Molecular Formula C54H92O25

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