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3-hydroxy-N-[(3R,6S,7R,10S,13R,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-[(2R)-3-methylbutan-2-yl]-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide

PubChem CID: 162961067

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Topological Polar Surface Area 248.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 63.0
Isotope Atom Count 0.0
Molecular Complexity 1670.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name 3-hydroxy-N-[(3R,6S,7R,10S,13R,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-[(2R)-3-methylbutan-2-yl]-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide
Prediction Hob 0.0
Xlogp 3.2
Molecular Formula C44H62N8O11
Prediction Swissadme 0.0
Inchi Key SATIISJKSAELDC-HPGCRTOESA-N
Fcsp3 0.5681818181818182
Logs -2.85
Rotatable Bond Count 7.0
Logd 1.639
Compound Name 3-hydroxy-N-[(3R,6S,7R,10S,13R,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-[(2R)-3-methylbutan-2-yl]-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide
Prediction Hob Swissadme 0.0
Exact Mass 878.454
Formal Charge 0.0
Monoisotopic Mass 878.454
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 879.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -7.696807380952382
Inchi InChI=1S/C44H62N8O11/c1-23(2)19-30-42(60)52-21-29(53)20-31(52)43(61)49(8)22-33(55)50(9)36(25(5)24(3)4)40(58)46-26(6)41(59)51(10)37(28-15-12-11-13-16-28)44(62)63-27(7)34(38(56)47-30)48-39(57)35-32(54)17-14-18-45-35/h11-18,23-27,29-31,34,36-37,53-54H,19-22H2,1-10H3,(H,46,58)(H,47,56)(H,48,57)/t25-,26-,27-,29-,30-,31-,34+,36+,37+/m1/s1
Smiles C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2C[C@@H](C[C@@H]2C(=O)N(CC(=O)N([C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)O1)C3=CC=CC=C3)C)C)[C@H](C)C(C)C)C)C)O)CC(C)C)NC(=O)C4=C(C=CC=N4)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 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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