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[(2R,3S,4R,6S)-6-[[(6R,7S)-6-[(2S,4R,5R,6R)-4-[(2R,4S,5R,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1R,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-[(2S,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-4-yl] acetate

PubChem CID: 162980474

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Prediction Swissadme 0.0
Topological Polar Surface Area 321.0
Hydrogen Bond Donor Count 7.0
Inchi Key RURLVUZRUFHCJO-GLZXHBTJSA-N
Fcsp3 0.7254901960784313
Rotatable Bond Count 18.0
Heavy Atom Count 74.0
Compound Name [(2R,3S,4R,6S)-6-[[(6R,7S)-6-[(2S,4R,5R,6R)-4-[(2R,4S,5R,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1R,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-[(2S,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-4-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 1052.45
Formal Charge 0.0
Monoisotopic Mass 1052.45
Isotope Atom Count 0.0
Molecular Complexity 1930.0
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1053.1
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 21.0
Iupac Name [(2R,3S,4R,6S)-6-[[(6R,7S)-6-[(2S,4R,5R,6R)-4-[(2R,4S,5R,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1R,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-[(2S,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-4-yl] acetate
Total Atom Stereocenter Count 21.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -6.805906799999999
Inchi InChI=1S/C51H72O23/c1-19-31(71-35-17-33(69-25(7)53)47(23(5)67-35)73-34-15-30(55)46(63-10)22(4)66-34)14-28-12-27-13-29(48(64-11)45(61)41(57)20(2)52)49(44(60)39(27)43(59)38(28)40(19)56)74-36-16-32(42(58)21(3)65-36)72-37-18-51(9,62)50(24(6)68-37)70-26(8)54/h12,14,20-24,29-30,32-37,41-42,46-50,52,55-59,62H,13,15-18H2,1-11H3/t20-,21-,22-,23-,24+,29+,30-,32-,33-,34+,35+,36+,37-,41+,42-,46+,47+,48-,49-,50-,51+/m1/s1
Smiles C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@@H](CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)O[C@H]5C[C@H]([C@H]([C@H](O5)C)O[C@H]6C[C@H]([C@H]([C@H](O6)C)OC)O)OC(=O)C)O)[C@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@@H]7C[C@]([C@@H]([C@@H](O7)C)OC(=O)C)(C)O)O
Xlogp 2.4
Defined Bond Stereocenter Count 0.0
Molecular Formula C51H72O23

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients
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