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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,12S)-12-methyltetradec-3-enoyl]amino]-4-oxobutanoic acid

PubChem CID: 162940966

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Prediction Swissadme 0.0
Topological Polar Surface Area 507.0
Hydrogen Bond Donor Count 15.0
Inchi Key SCCPTOBJYIMDSI-AHDCMHKFSA-N
Fcsp3 0.7
Rotatable Bond Count 24.0
Heavy Atom Count 93.0
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,12S)-12-methyltetradec-3-enoyl]amino]-4-oxobutanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 1317.68
Formal Charge 0.0
Monoisotopic Mass 1317.68
Isotope Atom Count 0.0
Molecular Complexity 2750.0
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1318.5
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 13.0
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,12S)-12-methyltetradec-3-enoyl]amino]-4-oxobutanoic acid
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 1.0
Prediction Hob 0.0
Esol -7.482744200000003
Inchi InChI=1S/C60H95N13O20/c1-8-32(4)20-15-13-11-9-10-12-14-16-23-41(74)65-38(28-46(81)82)53(85)71-50-35(7)64-54(86)40-22-19-25-73(40)58(90)47(31(2)3)69-57(89)49(34(6)61)68-43(76)30-63-51(83)36(26-44(77)78)66-42(75)29-62-52(84)37(27-45(79)80)67-56(88)48(33(5)60(92)93)70-55(87)39-21-17-18-24-72(39)59(50)91/h14,16,31-40,47-50H,8-13,15,17-30,61H2,1-7H3,(H,62,84)(H,63,83)(H,64,86)(H,65,74)(H,66,75)(H,67,88)(H,68,76)(H,69,89)(H,70,87)(H,71,85)(H,77,78)(H,79,80)(H,81,82)(H,92,93)/b16-14-/t32-,33-,34+,35+,36-,37-,38-,39+,40-,47-,48-,49+,50-/m0/s1
Smiles CC[C@H](C)CCCCCCC/C=C\CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]3CCCCN3C1=O)[C@H](C)C(=O)O)CC(=O)O)CC(=O)O)[C@@H](C)N)C(C)C)C
Xlogp -1.8
Defined Bond Stereocenter Count 1.0
Molecular Formula C60H95N13O20

  • 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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