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methyl (2S,3R,4R,5S,6S)-6-[[(3S,4aS,6aS,6bR,8aS,12aS,14aS,14bR)-8a-[(2R,3R,4R,5R,6R)-6-[[(2S,3S,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate

PubChem CID: 162944100

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Topological Polar Surface Area 419.0
Hydrogen Bond Donor Count 14.0
Heavy Atom Count 87.0
Isotope Atom Count 0.0
Molecular Complexity 2470.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 32.0
Iupac Name methyl (2S,3R,4R,5S,6S)-6-[[(3S,4aS,6aS,6bR,8aS,12aS,14aS,14bR)-8a-[(2R,3R,4R,5R,6R)-6-[[(2S,3S,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
Prediction Hob 0.0
Xlogp -0.7
Molecular Formula C60H96O27
Prediction Swissadme 0.0
Inchi Key YXVZVHOKUKMUEM-OIWXVTCKSA-N
Fcsp3 0.9333333333333332
Logs -3.422
Rotatable Bond Count 16.0
Logd 1.399
Compound Name methyl (2S,3R,4R,5S,6S)-6-[[(3S,4aS,6aS,6bR,8aS,12aS,14aS,14bR)-8a-[(2R,3R,4R,5R,6R)-6-[[(2S,3S,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 1248.61
Formal Charge 0.0
Monoisotopic Mass 1248.61
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1249.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 32.0
Total Bond Stereocenter Count 0.0
Esol -6.114486200000003
Inchi InChI=1S/C60H96O27/c1-24-33(63)36(66)41(71)50(79-24)84-45-28(22-62)81-49(43(73)38(45)68)78-23-29-35(65)37(67)42(72)52(82-29)87-54(76)60-18-16-55(2,3)20-26(60)25-10-11-31-57(6)14-13-32(56(4,5)30(57)12-15-59(31,8)58(25,7)17-19-60)83-53-44(74)39(69)46(47(86-53)48(75)77-9)85-51-40(70)34(64)27(21-61)80-51/h10,24,26-47,49-53,61-74H,11-23H2,1-9H3/t24-,26-,27+,28+,29+,30+,31-,32-,33+,34+,35-,36+,37+,38-,39+,40-,41-,42+,43-,44-,45+,46+,47-,49-,50-,51-,52+,53-,57-,58-,59-,60-/m0/s1
Smiles C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@H]([C@@H]2O)O)OC[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)OC(=O)[C@@]45CC[C@]6(C(=CC[C@@H]7[C@@]6(CC[C@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@@H]9[C@H]([C@H]([C@H]([C@H](O9)C(=O)OC)O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Nring 10.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Amelanchier Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Anisodus Tanguticus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Aster Ageratoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Calea Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Callerya Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Carlina Acanthifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Cineraria Geifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Delphinium Cashmerianum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Eremostachys Moluccelloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Guarea Trichilioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Halocarpus Biformis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Helichrysum Davenportii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Heuchera Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Iochroma Australe (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Maytenus Hookeri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Mussaenda Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Nepeta Multifida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Osmanthus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Panax Papyrifer (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Petrorhagia Dubia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Pilocarpus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Piper Sanctum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Plectranthus Purpuratus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Pluchea Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Prunus Lusitanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Ranunculus Acris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Senecio Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Stevia Connata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Tephrosia Pumila (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Tephrosia Vogelii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Thaminophyllum Multiflorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Vicia Benghalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Vitis Silvestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Walsura Tubulata (Plant) Rel Props:Source_db:cmaup_ingredients
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