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[(3R,4R,5S,8R,9S,10R)-3,9-dihydroxy-10-[(2S,3R,4E,6E,9R,10R,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2,4,8-trimethyl-7-oxoundecan-5-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate

PubChem CID: 162853917

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Topological Polar Surface Area 215.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 58.0
Isotope Atom Count 0.0
Molecular Complexity 1650.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name [(3R,4R,5S,8R,9S,10R)-3,9-dihydroxy-10-[(2S,3R,4E,6E,9R,10R,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2,4,8-trimethyl-7-oxoundecan-5-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate
Prediction Hob 0.0
Xlogp 4.7
Molecular Formula C44H65NO13
Prediction Swissadme 0.0
Inchi Key RPBALHQFWPCWRG-ATIXXGFVSA-N
Fcsp3 0.6136363636363636
Logs -3.59
Rotatable Bond Count 16.0
Logd 1.596
Compound Name [(3R,4R,5S,8R,9S,10R)-3,9-dihydroxy-10-[(2S,3R,4E,6E,9R,10R,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2,4,8-trimethyl-7-oxoundecan-5-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 815.446
Formal Charge 0.0
Monoisotopic Mass 815.446
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 816.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 5.0
Esol -7.144387600000003
Inchi InChI=1S/C44H65NO13/c1-23(2)40(51)29(8)35(57-38(50)18-17-37(49)45-39-31(46)15-16-32(39)47)22-33(48)28(7)42(53)30(9)43-34(55-10)14-12-13-24(3)19-26(5)41(52)27(6)20-25(4)21-36(56-11)44(54)58-43/h12-14,17-18,20-21,23,26-30,34-35,40-43,46,51-53H,15-16,19,22H2,1-11H3,(H,45,49)/b14-12+,18-17+,24-13+,25-20+,36-21-/t26-,27-,28+,29+,30-,34-,35+,40-,41-,42-,43+/m1/s1
Smiles C[C@@H]1C/C(=C/C=C/[C@H]([C@@H](OC(=O)/C(=C/C(=C/[C@H]([C@@H]1O)C)/C)/OC)[C@H](C)[C@@H]([C@@H](C)C(=O)C[C@@H]([C@H](C)[C@@H](C(C)C)O)OC(=O)/C=C/C(=O)NC2=C(CCC2=O)O)O)OC)/C
Nring 2.0
Defined Bond Stereocenter Count 5.0

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients
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