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[(3R,3'R,8R,9R,10S,13R,14S,17S)-3'-[(1S,2S,3S)-1-acetyloxy-2,3,4-trimethylpentyl]-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate

PubChem CID: 162930550

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Topological Polar Surface Area 65.099
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 1000.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name [(3R,3'R,8R,9R,10S,13R,14S,17S)-3'-[(1S,2S,3S)-1-acetyloxy-2,3,4-trimethylpentyl]-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate
Prediction Hob 0.0
Xlogp 7.2
Molecular Formula C33H52O5
Prediction Swissadme 0.0
Inchi Key BXRVOAVGZJVGNJ-UQYASPMFSA-N
Fcsp3 0.8787878787878788
Logs -5.809
Rotatable Bond Count 8.0
Logd 4.928
Compound Name [(3R,3'R,8R,9R,10S,13R,14S,17S)-3'-[(1S,2S,3S)-1-acetyloxy-2,3,4-trimethylpentyl]-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 528.381
Formal Charge 0.0
Monoisotopic Mass 528.381
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 528.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -7.120098800000001
Inchi InChI=1S/C33H52O5/c1-19(2)20(3)21(4)29(37-23(6)35)32(9)33(38-32)17-14-28-26-11-10-24-18-25(36-22(5)34)12-15-30(24,7)27(26)13-16-31(28,33)8/h10,19-21,25-29H,11-18H2,1-9H3/t20-,21-,25+,26+,27+,28-,29-,30+,31+,32+,33-/m0/s1
Smiles C[C@@H]([C@@H](C)C(C)C)[C@@H]([C@@]1([C@]2(O1)CC[C@@H]3[C@]2(CC[C@@H]4[C@H]3CC=C5[C@]4(CC[C@H](C5)OC(=O)C)C)C)C)OC(=O)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acanthosyris Spinescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Agrimonia Eupatoria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Alluaudia Humbertii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Alstonia Lanceolifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Artemisia Caerulescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Campanula Medium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Cheilanthes Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Echinops Spinosissimus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Eruca Vesicaria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Euphorbia Nivulia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Gleditsia Triacanthos (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Hedyotis Lawsoniae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Helipterum Venustum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Humboldtia Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Ilex Macropoda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Lycium Cestroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Magnolia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Monostroma Fuscum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Paepalanthus Hilairei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Palhinhaea Cernua (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Pieris Formosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Pterocaulon Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Rhabdodendron Amazonicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Selaginella Uncinata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Sloanea Zuliaensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Tetracera Rosiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Teucrium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Tillandsia Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Udotea Cyathiformis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Uvariopsis Tripetala (Plant) Rel Props:Source_db:cmaup_ingredients
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