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(1R,4R)-1,4-bis[(1R,3S)-3-[(2S,5R)-5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl]-1-methylcyclopentyl]butane-1,4-diol

PubChem CID: 163091084

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Topological Polar Surface Area 80.9
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 40.0
Isotope Atom Count 0.0
Molecular Complexity 765.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (1R,4R)-1,4-bis[(1R,3S)-3-[(2S,5R)-5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl]-1-methylcyclopentyl]butane-1,4-diol
Prediction Hob 0.0
Xlogp 7.8
Molecular Formula C32H58Br2Cl2O4
Prediction Swissadme 0.0
Inchi Key MJHMIBYCWMSRPM-UDYSRGMFSA-N
Fcsp3 1.0
Logs -5.416
Rotatable Bond Count 15.0
Logd 5.518
Compound Name (1R,4R)-1,4-bis[(1R,3S)-3-[(2S,5R)-5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl]-1-methylcyclopentyl]butane-1,4-diol
Prediction Hob Swissadme 0.0
Exact Mass 736.206
Formal Charge 0.0
Monoisotopic Mass 734.208
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 737.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -8.368161200000003
Inchi InChI=1S/C32H58Br2Cl2O4/c1-27(2,35)23(33)13-17-31(7,39)21-11-15-29(5,19-21)25(37)9-10-26(38)30(6)16-12-22(20-30)32(8,40)18-14-24(34)28(3,4)36/h21-26,37-40H,9-20H2,1-8H3/t21-,22-,23+,24+,25+,26+,29+,30+,31-,32-/m0/s1
Smiles C[C@]1(CC[C@@H](C1)[C@](C)(CC[C@H](C(C)(C)Cl)Br)O)[C@@H](CC[C@H]([C@@]2(CC[C@@H](C2)[C@](C)(CC[C@H](C(C)(C)Cl)Br)O)C)O)O
Nring 2.0
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 Terminalia Brachystemma (Plant) Rel Props:Source_db:cmaup_ingredients
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