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[(2S,3R,4R,5S,6S)-6-[[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate

PubChem CID: 162876008

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Topological Polar Surface Area 105.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 60.0
Isotope Atom Count 0.0
Molecular Complexity 1370.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 14.0
Iupac Name [(2S,3R,4R,5S,6S)-6-[[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
Prediction Hob 0.0
Xlogp 14.6
Molecular Formula C53H90O7
Prediction Swissadme 0.0
Inchi Key LGOFPEZSCRRDEE-LPFYMPNOSA-N
Fcsp3 0.8679245283018868
Logs -3.248
Rotatable Bond Count 25.0
Logd 7.442
Compound Name [(2S,3R,4R,5S,6S)-6-[[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
Prediction Hob Swissadme 0.0
Exact Mass 838.669
Formal Charge 0.0
Monoisotopic Mass 838.669
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 839.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 2.0
Esol -12.566435199999999
Inchi InChI=1S/C53H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h13-14,16-17,27,37-39,41-46,48-51,55-57H,8-12,15,18-26,28-36H2,1-7H3/b14-13-,17-16-/t38-,39+,41+,42-,43+,44-,45+,46+,48+,49-,50+,51+,52+,53-/m1/s1
Smiles CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@@H]([C@H]4CC=C3C2)CC[C@H]5[C@H](C)CC[C@H](CC)C(C)C)C)C)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 2.0

  • 1. Outgoing r'ship FOUND_IN to/from Alstonia Muelleriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Cina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Coreopsis Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Dacrydium Cupressinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Glycine Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Haematococcus Lacustris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Nicotiana Undulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Panax Schinseng (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Passiflora Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Senecio Paludaffinis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Trigonella Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Tripolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients
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