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(2R,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one

PubChem CID: 21674157

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Compound Synonyms SCHEMBL18489884
Topological Polar Surface Area 63.6
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 738.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (2R,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one
Prediction Hob 0.0
Xlogp 7.4
Molecular Formula C29H50O4
Prediction Swissadme 0.0
Inchi Key NFNYYDIZCJKCQK-VBQXHZHXSA-N
Fcsp3 0.8620689655172413
Logs -5.959
Rotatable Bond Count 13.0
Logd 6.839
Compound Name (2R,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one
Prediction Hob Swissadme 0.0
Exact Mass 462.371
Formal Charge 0.0
Monoisotopic Mass 462.371
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 462.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -6.531733000000001
Inchi InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(8)18-19-28(33-27)26(31)23(5)24(6)29(28,32)25(7)30/h20-22,32H,9-19H2,1-8H3/t21-,22-,27-,28+,29-/m1/s1
Smiles CC1=C([C@]([C@@]2(C1=O)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(C(=O)C)O)C
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Amomum Sulcatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Austrobaileya Scandens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Bosistoa Floydii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cassia Artemisioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Centaurea Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Hedysarum Sachalinense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Malva Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Micromelum Integerrimum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Papaver Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Quercus Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Salvia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Sarcophyton Latum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Schlumbergera Truncata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Veronica Intercedens (Plant) Rel Props:Source_db:cmaup_ingredients
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