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methyl (2S,3R,4S)-3-ethenyl-4-[(E)-4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]but-1-enyl]-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: 101792585

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Topological Polar Surface Area 250.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 52.0
Isotope Atom Count 0.0
Molecular Complexity 1260.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name methyl (2S,3R,4S)-3-ethenyl-4-[(E)-4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]but-1-enyl]-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 0.1
Molecular Formula C35H46O17
Prediction Swissadme 0.0
Inchi Key IHCBIPUOCBZYSU-DWKUXHCQSA-N
Fcsp3 0.5428571428571428
Logs -3.163
Rotatable Bond Count 17.0
Logd 0.796
Compound Name methyl (2S,3R,4S)-3-ethenyl-4-[(E)-4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]but-1-enyl]-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 738.273
Formal Charge 0.0
Monoisotopic Mass 738.273
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 738.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 1.0
Esol -3.4654478153846204
Inchi InChI=1S/C35H46O17/c1-5-8-17-11-12-21(22(13-17)45-3)49-34-30(42)29(41)27(39)24(51-34)16-47-25(37)10-7-9-19-18(6-2)33(48-15-20(19)32(44)46-4)52-35-31(43)28(40)26(38)23(14-36)50-35/h5-7,9,11-13,15,18-19,23-24,26-31,33-36,38-43H,1-2,8,10,14,16H2,3-4H3/b9-7+/t18-,19+,23-,24-,26-,27-,28+,29+,30-,31-,33+,34-,35+/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=C/[C@H]3[C@H]([C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 1.0

  • 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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