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(3E,8S,11E,16S)-8,16-Bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone

PubChem CID: 11101249

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Compound Synonyms Vermiculin, Vermiculine, (3E,8S,11E,16S)-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone, 37244-00-1, (-)-Vermiculine, 97659Z75CN, NSC-657321, Vermiculin, (-)-, DTXSID201043699, 1,9-Dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone, 8,16-bis(2-oxopropyl)-, (3E,8S,11E,16S)-
Topological Polar Surface Area 121.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 641.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (3E,8S,11E,16S)-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone
Prediction Hob 1.0
Xlogp -0.2
Molecular Formula C20H24O8
Prediction Swissadme 1.0
Inchi Key CFDVIOQSLRJWSU-OFBGZIBBSA-N
Fcsp3 0.5
Logs -1.521
Rotatable Bond Count 4.0
Logd 0.266
Compound Name (3E,8S,11E,16S)-8,16-Bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone
Prediction Hob Swissadme 1.0
Exact Mass 392.147
Formal Charge 0.0
Monoisotopic Mass 392.147
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 392.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 2.0
Esol -1.908104800000001
Inchi InChI=1S/C20H24O8/c1-13(21)11-17-7-3-15(23)6-10-20(26)28-18(12-14(2)22)8-4-16(24)5-9-19(25)27-17/h5-6,9-10,17-18H,3-4,7-8,11-12H2,1-2H3/b9-5+,10-6+/t17-,18-/m0/s1
Smiles CC(=O)C[C@H]1OC(=O)/C=C/C(=O)CC[C@H](OC(=O)/C=C/C(=O)CC1)CC(=O)C
Nring 1.0
Defined Bond Stereocenter Count 2.0

  • 1. Outgoing r'ship FOUND_IN to/from Achlys Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Albizia Procera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Porrecta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Bulbophyllum Protractum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Bursera Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Calystegia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cypripedium Calceolus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Diospyros Glaucifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Hortonia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Lactuca Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Lampranthus Sociorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Nauclea Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Perymenium Mendezii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Picea Glauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients
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