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[(1S,2S,3R,4S,5S,7S,9R,10S,12R,15S,16S,17S)-4,9-diacetyloxy-3-benzoyloxy-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadecan-17-yl] benzoate

PubChem CID: 162986850

Connections displayed (default: 10).
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Topological Polar Surface Area 184.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 50.0
Isotope Atom Count 0.0
Molecular Complexity 1320.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name [(1S,2S,3R,4S,5S,7S,9R,10S,12R,15S,16S,17S)-4,9-diacetyloxy-3-benzoyloxy-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadecan-17-yl] benzoate
Nih Violation False
Prediction Hob 0.0
Xlogp 3.5
Is Pains False
Molecular Formula C37H44O13
Prediction Swissadme 0.0
Inchi Key GXKFNMIKBKSMLQ-UFDUEGIDSA-N
Fcsp3 0.5675675675675675
Logs -5.363
Rotatable Bond Count 10.0
Logd 4.916
Compound Name [(1S,2S,3R,4S,5S,7S,9R,10S,12R,15S,16S,17S)-4,9-diacetyloxy-3-benzoyloxy-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadecan-17-yl] benzoate
Prediction Hob Swissadme 0.0
Exact Mass 696.278
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 696.278
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 696.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -5.913925200000001
Inchi InChI=1S/C37H44O13/c1-19(38)46-25-17-24-34(3,4)30(41)28(47-20(2)39)31(49-33(43)22-15-11-8-12-16-22)35(24,5)29-27(48-32(42)21-13-9-7-10-14-21)26-23(40)18-45-36(26,6)50-37(25,29)44/h7-16,23-31,40-41,44H,17-18H2,1-6H3/t23-,24+,25-,26+,27-,28+,29-,30-,31+,35+,36-,37-/m1/s1
Smiles CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(O[C@@]4([C@H]([C@H]3OC(=O)C5=CC=CC=C5)[C@@H](CO4)O)C)O)([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C)OC(=O)C6=CC=CC=C6)C
Nring 0.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Asplenium Nidus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Astragalus Inopinatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Celmisia Petriei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cirsium Helenioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Clusia Torresii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ferula Assa-Foetida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Handroanthus Guayacan (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Orthosiphon Aristatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Populus Tremula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Primula Veris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Senecio Integerrimus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Ulmus Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients
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