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12-Deoxy-Sucutinirane A

PubChem CID: 44561378

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Compound Synonyms 12-deoxy-sucutinirane A, ((4aS,5S,6aS,7R,10aR,11aS,11bR)-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,7,10a,11,11a-decahydro-1H-naphtho(2,1-f)(1)benzofuran-5-yl) acetate, [(4aS,5S,6aS,7R,10aR,11aS,11bR)-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,7,10a,11,11a-decahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate, CHEMBL458318
Topological Polar Surface Area 52.6
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 663.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name [(4aS,5S,6aS,7R,10aR,11aS,11bR)-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,7,10a,11,11a-decahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate
Prediction Hob 0.0
Xlogp 4.6
Molecular Formula C22H32O4
Prediction Swissadme 1.0
Inchi Key AXXGVIAGQXWYPN-DMWQAZAYSA-N
Fcsp3 0.8181818181818182
Logs -4.658
Rotatable Bond Count 2.0
Logd 4.756
Compound Name 12-Deoxy-Sucutinirane A
Prediction Hob Swissadme 0.0
Exact Mass 360.23
Formal Charge 0.0
Monoisotopic Mass 360.23
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 360.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -4.853662800000001
Inchi InChI=1S/C22H32O4/c1-12-14-9-18(25-13(2)23)20-21(3,4)7-6-8-22(20,5)16(14)11-17-15(12)10-19(24)26-17/h10,12,14,16-18,20H,6-9,11H2,1-5H3/t12-,14+,16+,17-,18+,20+,22-/m1/s1
Smiles C[C@@H]1[C@@H]2C[C@@H]([C@@H]3[C@@]([C@H]2C[C@@H]4C1=CC(=O)O4)(CCCC3(C)C)C)OC(=O)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Adinandra Nitida (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Alnus Nitida (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Baphia Nitida (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Bowdichia Nitida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Bowdichia Virgilioides (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Coelogyne Nitida (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Cola Nitida (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Gentianella Nitida (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Gynoxys Nitida (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Litsea Nitida (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Millettia Nitida (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Pegia Nitida (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Strychnos Nitida (Plant) Rel Props:Reference:
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