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(1S,2S,20S,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

PubChem CID: 154497663

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Topological Polar Surface Area 455.0
Hydrogen Bond Donor Count 16.0
Heavy Atom Count 67.0
Isotope Atom Count 0.0
Molecular Complexity 1960.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (1S,2S,20S,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
Prediction Hob 0.0
Xlogp 0.9
Molecular Formula C41H26O26
Prediction Swissadme 0.0
Inchi Key UDYKDZHZAKSYCO-WETOHNLWSA-N
Fcsp3 0.1463414634146341
Logs -5.393
Rotatable Bond Count 0.0
Logd 0.827
Compound Name (1S,2S,20S,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
Prediction Hob Swissadme 0.0
Exact Mass 934.071
Formal Charge 0.0
Monoisotopic Mass 934.071
Hydrogen Bond Acceptor Count 26.0
Molecular Weight 934.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -6.558267883582096
Inchi InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11-,31+,34-,35-,36+/m0/s1
Smiles C1[C@H]2[C@@H]([C@@H]3[C@@H]4[C@@H](C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
Nring 10.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Sparsiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Achyranthes Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Acicarpha Tribuloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Aconitum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Aconitum Tianschanicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Agave Shawii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Ambrosia Grayi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Ania Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Aniba Rosaeodora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Ariocarpus Fissuratus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Bidens Tripartita (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Cacalia Robusta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Camellia Sasanqua (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Carpesium Faberi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Carpinus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Cassia Javanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Centaurea Arbutifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Centaurea Musimomum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Chlamydomonas Allensworthii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Codonopsis Cordifolioidea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Convallaria Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Corydalis Sewerzowi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Corymbia Citriodora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Dahlstedtia Pentaphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Dirca Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Drypetes Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Edgeworthia Gardneri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Eucalyptus Regnans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Euphorbia Iberica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Flemingia Philippinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Genista Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Gomphostemma Parviflorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Grindelia Perennis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Hippobroma Longiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 35. Outgoing r'ship FOUND_IN to/from Hopea Jucunda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 36. Outgoing r'ship FOUND_IN to/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 37. Outgoing r'ship FOUND_IN to/from Khaya Grandifoliola (Plant) Rel Props:Source_db:cmaup_ingredients
  • 38. Outgoing r'ship FOUND_IN to/from Liriope Spicata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 39. Outgoing r'ship FOUND_IN to/from Micromonas Pusilla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 40. Outgoing r'ship FOUND_IN to/from Myrtus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 41. Outgoing r'ship FOUND_IN to/from Onoseris Alata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 42. Outgoing r'ship FOUND_IN to/from Piper Acutifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 43. Outgoing r'ship FOUND_IN to/from Plumbago Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients
  • 44. Outgoing r'ship FOUND_IN to/from Plumeria Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 45. Outgoing r'ship FOUND_IN to/from Polygala Ruwenzoriensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 46. Outgoing r'ship FOUND_IN to/from Psilotum Nudum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 47. Outgoing r'ship FOUND_IN to/from Rosa Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients
  • 48. Outgoing r'ship FOUND_IN to/from Rumex Conglomeratus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 49. Outgoing r'ship FOUND_IN to/from Senecio Desfontainei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 50. Outgoing r'ship FOUND_IN to/from Senecio Zoellneri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 51. Outgoing r'ship FOUND_IN to/from Silene Inflata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 52. Outgoing r'ship FOUND_IN to/from Solanum Diflorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 53. Outgoing r'ship FOUND_IN to/from Staehelina Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 54. Outgoing r'ship FOUND_IN to/from Syzygium Jambos (Plant) Rel Props:Source_db:cmaup_ingredients
  • 55. Outgoing r'ship FOUND_IN to/from Thalictrum Strictum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 56. Outgoing r'ship FOUND_IN to/from Thesium Humile (Plant) Rel Props:Source_db:cmaup_ingredients
  • 57. Outgoing r'ship FOUND_IN to/from Tilia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 58. Outgoing r'ship FOUND_IN to/from Trapa Bicornis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 59. Outgoing r'ship FOUND_IN to/from Vallaris Heynei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 60. Outgoing r'ship FOUND_IN to/from Vellozia Streptophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 61. Outgoing r'ship FOUND_IN to/from Werneria Decora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 62. Outgoing r'ship FOUND_IN to/from Xyris Indica (Plant) Rel Props:Source_db:cmaup_ingredients
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