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[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4R)-4-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

PubChem CID: 72737187

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Topological Polar Surface Area 586.0
Hydrogen Bond Donor Count 20.0
Heavy Atom Count 110.0
Isotope Atom Count 0.0
Molecular Complexity 3250.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 39.0
Iupac Name [(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4R)-4-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob 0.0
Xlogp -5.7
Molecular Formula C72H115NO37
Prediction Swissadme 0.0
Inchi Key MWNYEDALQAWIQT-VXDKBRHYSA-N
Fcsp3 0.9305555555555556
Logs -2.396
Rotatable Bond Count 23.0
Logd 0.52
Compound Name [(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4R)-4-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 1585.71
Formal Charge 0.0
Monoisotopic Mass 1585.71
Hydrogen Bond Acceptor Count 37.0
Molecular Weight 1586.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 39.0
Total Bond Stereocenter Count 0.0
Esol -4.795228400000002
Inchi InChI=1S/C72H115NO37/c1-28(76)73-40-44(83)51(108-60-48(87)45(84)42(81)34(19-74)103-60)36(23-99-58-49(88)50(33(79)21-97-58)107-59-47(86)41(80)32(78)20-98-59)105-57(40)106-39-13-14-67(7)37(66(39,5)6)12-15-68(8)38(67)11-10-30-31-18-65(3,4)16-17-72(31,54(90)53(89)69(30,68)9)64(93)110-61-52(46(85)43(82)35(104-61)22-96-29(2)77)109-63-56(92)71(95,27-102-63)26-101-62-55(91)70(94,24-75)25-100-62/h10,31-63,74-75,78-92,94-95H,11-27H2,1-9H3,(H,73,76)/t31-,32+,33-,34+,35+,36+,37-,38+,39-,40+,41-,42+,43+,44+,45-,46-,47+,48+,49+,50-,51+,52+,53-,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,67-,68+,69-,70+,71+,72+/m0/s1
Smiles CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4([C@H]([C@H]([C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C)O)O)O[C@H]8[C@@H]([C@](CO8)(CO[C@H]9[C@@H]([C@](CO9)(CO)O)O)O)O)O)O)C)C)C)CO[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Nring 12.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Formosana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Rehan (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Avrainvillea Longicaulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Bryum Argenteum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Callicarpa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cladrastis Platycarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Coprosma Areolata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Elephantopus Hirtiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Entada Phaseoloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Eremanthus Seidelii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Euphorbia Amygdaloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Gmelina Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Hemionitis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Hesperis Matronalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Hypericum Balearicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Jackiella Javanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Jatropha Macrorhiza (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Ligularia Cymbulifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Lilium Umbellatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Magnolia Montana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Nematolepis Phebalioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Oreopteris Quelpaertensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Pangium Edule (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Sedum Obtuso-Lineare (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Senecio Adenophyllus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Solidago Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Sterculia Foetida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Trollius Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Vigna Mungo (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Viguiera Linearis (Plant) Rel Props:Source_db:cmaup_ingredients
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