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(3S)-4-[[(3S,4R,7S,13S,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-31-[(1S)-1-carboxyethyl]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(Z)-12-methyltridec-3-enoyl]amino]-4-oxobutanoic acid

PubChem CID: 162932536

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Topological Polar Surface Area 507.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 92.0
Isotope Atom Count 0.0
Molecular Complexity 2730.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (3S)-4-[[(3S,4R,7S,13S,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-31-[(1S)-1-carboxyethyl]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(Z)-12-methyltridec-3-enoyl]amino]-4-oxobutanoic acid
Prediction Hob 0.0
Xlogp -2.3
Molecular Formula C59H93N13O20
Prediction Swissadme 0.0
Inchi Key BYWOWQCRVFUOLF-HROQCEBTSA-N
Fcsp3 0.6949152542372882
Logs -0.933
Rotatable Bond Count 23.0
Logd 5.919
Compound Name (3S)-4-[[(3S,4R,7S,13S,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-31-[(1S)-1-carboxyethyl]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(Z)-12-methyltridec-3-enoyl]amino]-4-oxobutanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 1303.67
Formal Charge 0.0
Monoisotopic Mass 1303.67
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1304.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 1.0
Esol -7.121576800000002
Inchi InChI=1S/C59H93N13O20/c1-30(2)19-14-12-10-8-9-11-13-15-22-40(73)64-37(27-45(80)81)52(84)70-49-34(7)63-53(85)39-21-18-24-72(39)57(89)46(31(3)4)68-56(88)48(33(6)60)67-42(75)29-62-50(82)35(25-43(76)77)65-41(74)28-61-51(83)36(26-44(78)79)66-55(87)47(32(5)59(91)92)69-54(86)38-20-16-17-23-71(38)58(49)90/h13,15,30-39,46-49H,8-12,14,16-29,60H2,1-7H3,(H,61,83)(H,62,82)(H,63,85)(H,64,73)(H,65,74)(H,66,87)(H,67,75)(H,68,88)(H,69,86)(H,70,84)(H,76,77)(H,78,79)(H,80,81)(H,91,92)/b15-13-/t32-,33+,34+,35-,36-,37-,38+,39-,46-,47-,48+,49-/m0/s1
Smiles C[C@@H]1[C@@H](C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)C(C)C)[C@@H](C)N)CC(=O)O)CC(=O)O)[C@H](C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C/C=C\CCCCCCCC(C)C
Nring 3.0
Defined Bond Stereocenter Count 1.0

  • 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 Leontice Smirnowii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Swertia Perennis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients
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