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(4-Methoxybenzyl)thiocarbamic acid 4'-O-(tri-O-acetyl-alpha-L-rhamnopyranoside)

PubChem CID: 10367398

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Compound Synonyms O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate, CHEBI:197011, DTXSID701109935, (4-Methoxybenzyl)thiocarbamic acid 4'-O-(tri-O-acetyl-alpha-L-rhamnopyranoside), 147821-48-5, [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[4-[(methoxycarbothioylamino)methyl]phenoxy]-2-methyloxan-3-yl] acetate, Carbamothioic acid, [[4-[(2,3,4-tri-O-acetyl-6-deoxy-I+/--L-mannopyranosyl)oxy]phenyl]methyl]-, O-methyl ester
Topological Polar Surface Area 151.0
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 680.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[4-[(methoxycarbothioylamino)methyl]phenoxy]-2-methyloxan-3-yl] acetate
Prediction Hob 1.0
Xlogp 2.1
Molecular Formula C21H27NO9S
Prediction Swissadme 0.0
Inchi Key IIJDSGYHWDZVCW-FXCHBBSNSA-N
Fcsp3 0.5238095238095238
Logs -4.115
Rotatable Bond Count 11.0
Logd 2.21
Compound Name (4-Methoxybenzyl)thiocarbamic acid 4'-O-(tri-O-acetyl-alpha-L-rhamnopyranoside)
Prediction Hob Swissadme 0.0
Exact Mass 469.141
Formal Charge 0.0
Monoisotopic Mass 469.141
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 469.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -3.7639244000000014
Inchi InChI=1S/C21H27NO9S/c1-11-17(28-12(2)23)18(29-13(3)24)19(30-14(4)25)20(27-11)31-16-8-6-15(7-9-16)10-22-21(32)26-5/h6-9,11,17-20H,10H2,1-5H3,(H,22,32)/t11-,17-,18+,19+,20-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CNC(=S)OC)OC(=O)C)OC(=O)C)OC(=O)C
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Excoecaria Acerifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Garrya Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Goupia Glabra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Helipterum Gnaphaloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Laggera Alata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Medinilla Magnifica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Mesua Ferrea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Monopteryx Uaucu (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Moringa Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Onobrychis Bobrovii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Papaver Persicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Petteria Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Senecio Cathcartensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Sequoia Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Trifolium Strepens (Plant) Rel Props:Source_db:cmaup_ingredients
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