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(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-2-[[(3S,4R,4aR,6aR,6bS,8aS,9R,12aR,14aR,14bR)-9-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

PubChem CID: 162848525

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Topological Polar Surface Area 416.0
Hydrogen Bond Donor Count 16.0
Heavy Atom Count 85.0
Isotope Atom Count 0.0
Molecular Complexity 2320.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 34.0
Iupac Name (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-2-[[(3S,4R,4aR,6aR,6bS,8aS,9R,12aR,14aR,14bR)-9-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -1.0
Molecular Formula C59H98O26
Prediction Swissadme 0.0
Inchi Key JJQXHJWMIOTRTI-DSUGAXISSA-N
Fcsp3 0.9661016949152542
Logs -3.154
Rotatable Bond Count 14.0
Logd 1.321
Compound Name (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-2-[[(3S,4R,4aR,6aR,6bS,8aS,9R,12aR,14aR,14bR)-9-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1222.63
Formal Charge 0.0
Monoisotopic Mass 1222.63
Hydrogen Bond Acceptor Count 26.0
Molecular Weight 1223.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 34.0
Total Bond Stereocenter Count 0.0
Esol -5.871123400000003
Inchi InChI=1S/C59H98O26/c1-24-35(65)40(70)44(74)49(77-24)84-48-43(73)39(69)30(21-62)80-53(48)85-47-42(72)38(68)29(20-61)79-52(47)81-33-12-13-56(5)31(57(33,6)23-63)11-14-59(8)32(56)10-9-25-26-17-54(2,3)18-34(55(26,4)15-16-58(25,59)7)82-51-46(36(66)27(64)22-76-51)83-50-45(75)41(71)37(67)28(19-60)78-50/h9,24,26-53,60-75H,10-23H2,1-8H3/t24-,26+,27-,28-,29-,30-,31+,32+,33-,34+,35-,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,55-,56-,57-,58+,59+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3O[C@H]4CC[C@]5([C@H]([C@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@]8([C@@H]7CC(C[C@H]8O[C@@H]9[C@H]([C@@H]([C@H](CO9)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)(C)C)C)C)C)C)CO)O)O)CO)O)O)O)O)O
Nring 10.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Abelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Asimina Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Baccharis Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Centaurea Maculosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Chondrodendron Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Clerodendrum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Cordia Leucocephala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Diospyros Assimilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Embelia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Embelia Schimperi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Epilobium Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Eria Anomala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Erysimum Leptophyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Erythrina Melanacantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Esenbeckia Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Euphorbia Nematocypha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Faramea Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Gymnocalycium Schickendantzii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Haplophyllum Obtusifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Helichrysum Tenuifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Hypericum Styphelioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Lemaireocereus Longispinus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Monsonia Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Morella Rubra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Pancratium Sickenbergeri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Piper Regnellii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Plathymenia Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Pteridium Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Simarouba Glauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Vellozia Nanuzae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Vernonia Fagifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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