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[(2S)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

PubChem CID: 163087423

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Topological Polar Surface Area 191.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 64.0
Isotope Atom Count 0.0
Molecular Complexity 1390.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name [(2S)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Prediction Hob 0.0
Xlogp 9.4
Molecular Formula C51H84O13
Prediction Swissadme 0.0
Inchi Key HARVENSZOMOLKD-CSYJITNPSA-N
Fcsp3 0.7254901960784313
Logs -2.012
Rotatable Bond Count 36.0
Logd 3.957
Compound Name [(2S)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Prediction Hob Swissadme 0.0
Exact Mass 904.591
Formal Charge 0.0
Monoisotopic Mass 904.591
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 905.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 6.0
Esol -9.004663999999998
Inchi InChI=1S/C51H84O13/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(52)59-37-41(63-43(53)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-60-50-48(58)46(56)49(40(4)62-50)64-51-47(57)45(55)44(54)39(3)61-51/h7-10,13-16,19-22,39-41,44-51,54-58H,5-6,11-12,17-18,23-38H2,1-4H3/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-/t39-,40+,41+,44-,45+,46+,47-,48+,49+,50+,51+/m0/s1
Smiles CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Nring 2.0
Defined Bond Stereocenter Count 6.0

  • 1. Outgoing r'ship FOUND_IN to/from Ballota Lanata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Derris Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Eucalyptus Ovata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Gentiana Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Solanum Dulcamara (Plant) Rel Props:Source_db:cmaup_ingredients
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