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methyl (2S,3R,4S)-4-[[(2'S,3R)-2,5'-dioxospiro[1H-indole-3,3'-oxolane]-2'-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

PubChem CID: 163079090

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Topological Polar Surface Area 190.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 40.0
Isotope Atom Count 0.0
Molecular Complexity 1050.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name methyl (2S,3R,4S)-4-[[(2'S,3R)-2,5'-dioxospiro[1H-indole-3,3'-oxolane]-2'-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Prediction Hob 0.0
Xlogp -0.6
Molecular Formula C27H31NO12
Prediction Swissadme 0.0
Inchi Key RTLOXEMMJLUKBN-FFHVILEJSA-N
Fcsp3 0.5185185185185185
Logs -3.151
Rotatable Bond Count 8.0
Logd 0.775
Compound Name methyl (2S,3R,4S)-4-[[(2'S,3R)-2,5'-dioxospiro[1H-indole-3,3'-oxolane]-2'-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 561.185
Formal Charge 0.0
Monoisotopic Mass 561.185
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 561.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -2.715548000000001
Inchi InChI=1S/C27H31NO12/c1-3-12-13(8-18-27(9-19(30)39-18)15-6-4-5-7-16(15)28-26(27)35)14(23(34)36-2)11-37-24(12)40-25-22(33)21(32)20(31)17(10-29)38-25/h3-7,11-13,17-18,20-22,24-25,29,31-33H,1,8-10H2,2H3,(H,28,35)/t12-,13+,17-,18+,20-,21+,22-,24+,25+,27-/m1/s1
Smiles COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2[C@@]3(CC(=O)O2)C4=CC=CC=C4NC3=O)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients
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