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(2S,3S,6R)-6-bromo-2-[(3S)-3-hydroxy-3-[(1R,3S,6R,8R,11S)-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadec-14-en-6-yl]butyl]-3,7,7-trimethyloxepan-3-ol

PubChem CID: 102432674

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Topological Polar Surface Area 77.4
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 37.0
Isotope Atom Count 0.0
Molecular Complexity 861.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (2S,3S,6R)-6-bromo-2-[(3S)-3-hydroxy-3-[(1R,3S,6R,8R,11S)-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadec-14-en-6-yl]butyl]-3,7,7-trimethyloxepan-3-ol
Prediction Hob 0.0
Xlogp 4.4
Molecular Formula C30H51BrO6
Prediction Swissadme 0.0
Inchi Key GOJQGQABYBPKGL-KJRAITSESA-N
Fcsp3 0.9333333333333332
Logs -4.865
Rotatable Bond Count 4.0
Logd 3.937
Compound Name (2S,3S,6R)-6-bromo-2-[(3S)-3-hydroxy-3-[(1R,3S,6R,8R,11S)-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadec-14-en-6-yl]butyl]-3,7,7-trimethyloxepan-3-ol
Prediction Hob Swissadme 0.0
Exact Mass 586.287
Formal Charge 0.0
Monoisotopic Mass 586.287
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 587.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -6.016543200000002
Inchi InChI=1S/C30H51BrO6/c1-25(2)15-9-16-29(7)24(34-25)14-19-30(8)23(37-29)11-10-21(36-30)28(6,33)18-13-22-27(5,32)17-12-20(31)26(3,4)35-22/h9,15,20-24,32-33H,10-14,16-19H2,1-8H3/t20-,21-,22+,23+,24+,27+,28+,29-,30-/m1/s1
Smiles C[C@@]12CC[C@H]3[C@@](CC=CC(O3)(C)C)(O[C@H]1CC[C@@H](O2)[C@](C)(CC[C@H]4[C@@](CC[C@H](C(O4)(C)C)Br)(C)O)O)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Amomum Melegueta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Anacyclus Monanthos (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Arum Palaestinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Astragalus Siculus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Corydalis Tashiroi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Euphorbia Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Guizotia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Hakea Trifurcata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Leontice Robustum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Mikania Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Otholobium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Prunus Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Raoulia Australis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Senecio Chionophilus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Terminalia Brachystemma (Plant) Rel Props:Source_db:cmaup_ingredients
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