This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

(2R,4S)-2-[(2S,5S)-5-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-5-methyloxolan-2-yl]-4-chloro-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-ol

PubChem CID: 101519536

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 69.7
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 902.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (2R,4S)-2-[(2S,5S)-5-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-5-methyloxolan-2-yl]-4-chloro-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-ol
Prediction Hob 0.0
Xlogp 4.9
Molecular Formula C30H50BrClO6
Prediction Swissadme 0.0
Inchi Key LAGSZTCWDHVZKN-AMUPKOLXSA-N
Fcsp3 1.0
Logs -5.217
Rotatable Bond Count 6.0
Logd 4.418
Compound Name (2R,4S)-2-[(2S,5S)-5-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-5-methyloxolan-2-yl]-4-chloro-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-ol
Prediction Hob Swissadme 0.0
Exact Mass 620.248
Formal Charge 0.0
Monoisotopic Mass 620.248
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 622.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -6.413102200000002
Inchi InChI=1S/C30H50BrClO6/c1-25(2)19(31)11-14-30(8,38-25)22-13-16-28(6)21(34-22)9-10-23(36-28)29(7)15-12-20(35-29)27(5,33)17-18(32)24-26(3,4)37-24/h18-24,33H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23+,24+,27+,28-,29-,30-/m0/s1
Smiles C[C@]12CC[C@@H](O[C@@H]1CC[C@@H](O2)[C@@]3(CC[C@H](O3)[C@@](C)(C[C@@H]([C@@H]4C(O4)(C)C)Cl)O)C)[C@@]5(CC[C@H](C(O5)(C)C)Br)C
Nring 5.0
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 Mikania Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Otholobium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Prunus Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Raoulia Australis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Senecio Chionophilus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Terminalia Brachystemma (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home