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6Alpha,7Beta-Diacetoxyvouacapane

PubChem CID: 24863610

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Compound Synonyms 6alpha,7beta-diacetoxyvouacapane, ((4aS,5R,6R,6aS,7R,11aS,11bR)-5-acetyloxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho(2,1-f)(1)benzofuran-6-yl) acetate, [(4aS,5R,6R,6aS,7R,11aS,11bR)-5-acetyloxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-6-yl] acetate, CHEMBL514599
Topological Polar Surface Area 65.7
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 672.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name [(4aS,5R,6R,6aS,7R,11aS,11bR)-5-acetyloxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-6-yl] acetate
Prediction Hob 0.0
Xlogp 5.3
Molecular Formula C24H34O5
Prediction Swissadme 0.0
Inchi Key ZRIFHZYKUAYXCS-PPKADXTISA-N
Fcsp3 0.75
Logs -4.583
Rotatable Bond Count 4.0
Logd 4.478
Compound Name 6Alpha,7Beta-Diacetoxyvouacapane
Prediction Hob Swissadme 0.0
Exact Mass 402.241
Formal Charge 0.0
Monoisotopic Mass 402.241
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 402.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -5.563478406896552
Inchi InChI=1S/C24H34O5/c1-13-16-8-11-27-18(16)12-17-19(13)20(28-14(2)25)21(29-15(3)26)22-23(4,5)9-7-10-24(17,22)6/h8,11,13,17,19-22H,7,9-10,12H2,1-6H3/t13-,17-,19-,20+,21-,22-,24+/m0/s1
Smiles C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4(CCCC([C@@H]4[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)C)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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