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2-[(10S,12S,14S,18R,19S,20S,22S,23E,25E,27E,29E,31E,33E,35E,37R,38R)-22-[(2S,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14,18,20-pentahydroxy-38-[(2S,4R,5R)-5-hydroxy-4-methyl-7-oxo-7-pyridin-4-ylheptan-2-yl]-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaen-19-yl]acetic acid

PubChem CID: 162818194

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Topological Polar Surface Area 351.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 79.0
Isotope Atom Count 0.0
Molecular Complexity 2120.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 17.0
Iupac Name 2-[(10S,12S,14S,18R,19S,20S,22S,23E,25E,27E,29E,31E,33E,35E,37R,38R)-22-[(2S,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14,18,20-pentahydroxy-38-[(2S,4R,5R)-5-hydroxy-4-methyl-7-oxo-7-pyridin-4-ylheptan-2-yl]-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaen-19-yl]acetic acid
Prediction Hob 0.0
Xlogp 0.6
Molecular Formula C59H84N2O18
Prediction Swissadme 0.0
Inchi Key OQNQMFPVIHVYHE-ZTISBUHDSA-N
Fcsp3 0.576271186440678
Logs -3.095
Rotatable Bond Count 11.0
Logd 0.036
Compound Name 2-[(10S,12S,14S,18R,19S,20S,22S,23E,25E,27E,29E,31E,33E,35E,37R,38R)-22-[(2S,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14,18,20-pentahydroxy-38-[(2S,4R,5R)-5-hydroxy-4-methyl-7-oxo-7-pyridin-4-ylheptan-2-yl]-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaen-19-yl]acetic acid
Prediction Hob Swissadme 0.0
Exact Mass 1108.57
Formal Charge 0.0
Monoisotopic Mass 1108.57
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 1109.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 17.0
Total Bond Stereocenter Count 7.0
Esol -6.400767931645572
Inchi InChI=1S/C59H84N2O18/c1-36-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(78-59-57(76)55(60)56(75)39(4)77-59)33-52(71)48(34-53(72)73)51(70)31-46(67)30-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)32-54(74)79-58(36)38(3)26-37(2)49(68)35-50(69)40-22-24-61-25-23-40/h5-16,18,21-25,36-39,43-45,47-49,51-52,55-59,64-66,68,70-71,75-76H,17,19-20,26-35,60H2,1-4H3,(H,72,73)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t36-,37-,38+,39+,43-,44+,45+,47-,48-,49-,51-,52+,55-,56+,57+,58+,59-/m1/s1
Smiles C[C@@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C[C@@H]([C@@H]([C@@H](CC(=O)C[C@H](C[C@H](C[C@@H](CC(=O)CCCC(=O)CC(=O)O[C@@H]1[C@@H](C)C[C@@H](C)[C@@H](CC(=O)C2=CC=NC=C2)O)O)O)O)O)CC(=O)O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)C)O)N)O
Nring 3.0
Defined Bond Stereocenter Count 7.0

  • 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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