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[(1S,3R,13S,14S,17S,18R,19R,20R,21S,22S,23R,24R,25S)-19,21,24-triacetyloxy-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate

PubChem CID: 102317474

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Topological Polar Surface Area 241.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 51.0
Isotope Atom Count 0.0
Molecular Complexity 1450.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22S,23R,24R,25S)-19,21,24-triacetyloxy-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
Prediction Hob 0.0
Xlogp -0.7
Molecular Formula C34H43NO16
Prediction Swissadme 0.0
Inchi Key SHDBRMQJPSDFRT-KMPJZEJPSA-N
Fcsp3 0.6764705882352942
Logs -3.868
Rotatable Bond Count 9.0
Logd 0.514
Compound Name [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22S,23R,24R,25S)-19,21,24-triacetyloxy-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
Prediction Hob Swissadme 0.0
Exact Mass 721.258
Formal Charge 0.0
Monoisotopic Mass 721.258
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 721.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -3.3918546235294125
Inchi InChI=1S/C34H43NO16/c1-14-15(2)29(42)50-26-24(41)28(49-19(6)39)33(13-45-16(3)36)27(48-18(5)38)23(40)21-25(47-17(4)37)34(33,32(26,8)44)51-31(21,7)12-46-30(43)20-10-9-11-35-22(14)20/h9-11,14-15,21,23-28,40-41,44H,12-13H2,1-8H3/t14-,15-,21+,23-,24-,25+,26-,27+,28-,31-,32-,33+,34-/m0/s1
Smiles C[C@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)O)OC(=O)C)COC(=O)C)OC(=O)C)O)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Pachyphloia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Centipeda Cunninghami (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cyanostegia Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Elymus Repens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Euphorbia Leuconeura (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Isocoma Pluriflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Lavandula Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Maytenus Aquifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Maytenus Cuzcoina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Pyrus Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Valeriana Wolgensis (Plant) Rel Props:Source_db:cmaup_ingredients
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