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[(2S,3R,4S,6R)-6-[(2R,3R,4R,6S)-6-[[(2R,3S)-6-[(2S,4R,5S,6R)-4-acetyloxy-5-[(2S,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(1R,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate

PubChem CID: 162929097

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Topological Polar Surface Area 321.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 76.0
Isotope Atom Count 0.0
Molecular Complexity 1980.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 21.0
Iupac Name [(2S,3R,4S,6R)-6-[(2R,3R,4R,6S)-6-[[(2R,3S)-6-[(2S,4R,5S,6R)-4-acetyloxy-5-[(2S,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(1R,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate
Prediction Hob 0.0
Xlogp 3.5
Molecular Formula C53H76O23
Prediction Swissadme 0.0
Inchi Key TWNBMFXXXPVSEY-FVUSISDWSA-N
Fcsp3 0.7358490566037735
Logs -3.262
Rotatable Bond Count 19.0
Logd 1.481
Compound Name [(2S,3R,4S,6R)-6-[(2R,3R,4R,6S)-6-[[(2R,3S)-6-[(2S,4R,5S,6R)-4-acetyloxy-5-[(2S,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(1R,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate
Prediction Hob Swissadme 0.0
Exact Mass 1080.48
Formal Charge 0.0
Monoisotopic Mass 1080.48
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1081.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 21.0
Total Bond Stereocenter Count 0.0
Esol -7.566410021052632
Inchi InChI=1S/C53H76O23/c1-20(2)52(63)76-51-26(8)70-38(19-53(51,10)64)73-33-17-37(67-23(5)43(33)59)75-50-30(49(66-12)46(62)42(58)22(4)54)14-28-13-29-15-32(21(3)41(57)39(29)44(60)40(28)45(50)61)72-36-18-34(71-27(9)55)48(25(7)69-36)74-35-16-31(56)47(65-11)24(6)68-35/h13,15,20,22-26,30-31,33-38,42-43,47-51,54,56-60,64H,14,16-19H2,1-12H3/t22-,23-,24-,25-,26+,30+,31-,33-,34-,35+,36+,37+,38-,42+,43-,47+,48+,49-,50-,51-,53+/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)C)(C)O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 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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