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methyl (2R,3S,4R)-3-ethenyl-4-[2-[(1S)-1-[[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-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: 163094485

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Topological Polar Surface Area 289.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 64.0
Isotope Atom Count 0.0
Molecular Complexity 1700.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 17.0
Iupac Name methyl (2R,3S,4R)-3-ethenyl-4-[2-[(1S)-1-[[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-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 C44H58N2O18
Prediction Swissadme 0.0
Inchi Key LQIRTDPVBLPFPL-WOTQVPQLSA-N
Fcsp3 0.5909090909090909
Logs -0.596
Rotatable Bond Count 17.0
Logd -3.218
Compound Name methyl (2R,3S,4R)-3-ethenyl-4-[2-[(1S)-1-[[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-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 902.368
Formal Charge 0.0
Monoisotopic Mass 902.368
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 902.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 17.0
Total Bond Stereocenter Count 0.0
Esol -4.514815300000005
Inchi InChI=1S/C44H58N2O18/c1-5-20-22(26(39(55)57-3)18-59-41(20)63-43-37(53)35(51)33(49)30(16-47)61-43)11-13-46-14-12-24-23-9-7-8-10-28(23)45-32(24)29(46)15-25-21(6-2)42(60-19-27(25)40(56)58-4)64-44-38(54)36(52)34(50)31(17-48)62-44/h5-10,18-22,25,29-31,33-38,41-45,47-54H,1-2,11-17H2,3-4H3/t20-,21-,22+,25+,29-,30+,31+,33+,34+,35-,36-,37+,38+,41+,42+,43-,44-/m0/s1
Smiles COC(=O)C1=CO[C@@H]([C@H]([C@H]1CCN2CCC3=C([C@@H]2C[C@@H]4[C@@H]([C@H](OC=C4C(=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C)NC6=CC=CC=C36)C=C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Ageratina Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Anisopappus Pinnatifidus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Caralluma Stalagmifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Drymaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Euthamia Graminifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ficus Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Prosopis Spicigera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Rubus Xanthocarpus (Plant) Rel Props:Source_db:cmaup_ingredients
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