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[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

PubChem CID: 101633449

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Topological Polar Surface Area 220.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 53.0
Isotope Atom Count 0.0
Molecular Complexity 1410.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 19.0
Iupac Name [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Prediction Hob 0.0
Xlogp -0.2
Molecular Formula C38H58O15
Prediction Swissadme 0.0
Inchi Key DZDCBMUKBVGLRI-CULPCLGYSA-N
Fcsp3 0.8947368421052632
Logs -3.492
Rotatable Bond Count 9.0
Logd 2.256
Compound Name [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 754.378
Formal Charge 0.0
Monoisotopic Mass 754.378
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 754.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 19.0
Total Bond Stereocenter Count 0.0
Esol -4.159275400000004
Inchi InChI=1S/C38H58O15/c1-17-32(53-34-30(44)29(43)28(42)25(15-39)52-34)33(47-5)31(45)35(49-17)51-21-8-10-36(3)20(13-21)6-7-23-22(36)9-11-37(4)27(19-12-26(41)48-16-19)24(50-18(2)40)14-38(23,37)46/h12,17,20-25,27-35,39,42-46H,6-11,13-16H2,1-5H3/t17-,20-,21+,22+,23-,24+,25-,27+,28-,29+,30-,31-,32+,33-,34+,35+,36+,37-,38+/m1/s1
Smiles C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Brevicalcaratum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Ammodendron Conollyi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cirsium Dipsacolepis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cocculus Diversifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Crinum Kirkii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Croton Rhamnifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Cytisus Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Eria Subsessilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Hypericum Triquetrifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Isodon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Knightia Deplanchei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Malva Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Mesembryanthemum Anatomicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Myrica Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Plantago Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Ptilidium Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Scutellaria Seleriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Solanum Racemigerum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Teucrium Pestalozzae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Trifolium Apertum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Tripodanthus Acutifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Veronica Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Viguiera Annua (Plant) Rel Props:Source_db:cmaup_ingredients
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