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(E)-4-[(2R,4R,5S,6R)-2-[(2S,3S,4R)-3-hydroxy-4-[(2S,3R,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid

PubChem CID: 162879892

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Topological Polar Surface Area 167.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 52.0
Isotope Atom Count 0.0
Molecular Complexity 1360.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (E)-4-[(2R,4R,5S,6R)-2-[(2S,3S,4R)-3-hydroxy-4-[(2S,3R,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid
Prediction Hob 0.0
Xlogp 6.3
Molecular Formula C40H62O12
Prediction Swissadme 0.0
Inchi Key JJWSROGFOAZFRD-XJHXQDJXSA-N
Fcsp3 0.675
Logs -5.213
Rotatable Bond Count 12.0
Logd 3.897
Compound Name (E)-4-[(2R,4R,5S,6R)-2-[(2S,3S,4R)-3-hydroxy-4-[(2S,3R,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid
Prediction Hob Swissadme 0.0
Exact Mass 734.424
Formal Charge 0.0
Monoisotopic Mass 734.424
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 734.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 5.0
Esol -7.605028800000003
Inchi InChI=1S/C40H62O12/c1-22(2)37-27(7)32(50-34(43)17-16-33(41)42)21-40(49-12,52-37)29(9)36(45)28(8)38-30(47-10)15-13-14-23(3)18-25(5)35(44)26(6)19-24(4)20-31(48-11)39(46)51-38/h13-17,19-20,22,25-30,32,35-38,44-45H,18,21H2,1-12H3,(H,41,42)/b15-13+,17-16+,23-14+,24-19+,31-20-/t25-,26+,27-,28+,29-,30+,32+,35-,36-,37+,38-,40+/m0/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@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)OC(=O)/C=C/C(=O)O)OC)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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