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[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methyl 2-[(3R,4aS,5R,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]acetate

PubChem CID: 102193291

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Prediction Swissadme 0.0
Topological Polar Surface Area 250.0
Hydrogen Bond Donor Count 7.0
Inchi Key GKERFFBSWPIJCR-JZNDGEFWSA-N
Fcsp3 0.5882352941176471
Rotatable Bond Count 14.0
Heavy Atom Count 51.0
Compound Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methyl 2-[(3R,4aS,5R,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]acetate
Prediction Hob Swissadme 0.0
Exact Mass 724.258
Formal Charge 0.0
Monoisotopic Mass 724.258
Isotope Atom Count 0.0
Molecular Complexity 1250.0
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 724.7
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 14.0
Iupac Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methyl 2-[(3R,4aS,5R,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]acetate
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -3.2946546235294156
Inchi InChI=1S/C34H44O17/c1-4-6-15-7-8-20(21(9-15)44-3)48-33-29(41)28(40)26(38)23(50-33)14-45-24(36)11-16-10-18-17(5-2)32(46-13-19(18)31(43)47-16)51-34-30(42)27(39)25(37)22(12-35)49-34/h4-5,7-9,13,16-18,22-23,25-30,32-35,37-42H,1-2,6,10-12,14H2,3H3/t16-,17-,18+,22-,23-,25-,26-,27+,28+,29-,30-,32+,33-,34+/m1/s1
Smiles COC1=C(C=CC(=C1)CC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C[C@H]3C[C@H]4[C@H]([C@@H](OC=C4C(=O)O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C)O)O)O
Xlogp -0.3
Defined Bond Stereocenter Count 0.0
Molecular Formula C34H44O17

  • 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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