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4-[(3S,5R,8S,9S,10R,11S,13S,14R,17S)-3-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R,5R,6S)-4,5,6-trihydroxy-2-methyloxepan-3-yl]oxyoxan-3-yl]oxy-11,14-dihydroxy-10-(hydroxymethyl)-2,3,4,5,6,7,8,9,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

PubChem CID: 162936157

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Topological Polar Surface Area 245.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 50.0
Isotope Atom Count 0.0
Molecular Complexity 1270.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 19.0
Iupac Name 4-[(3S,5R,8S,9S,10R,11S,13S,14R,17S)-3-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R,5R,6S)-4,5,6-trihydroxy-2-methyloxepan-3-yl]oxyoxan-3-yl]oxy-11,14-dihydroxy-10-(hydroxymethyl)-2,3,4,5,6,7,8,9,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Prediction Hob 0.0
Xlogp -2.5
Molecular Formula C35H54O15
Prediction Swissadme 0.0
Inchi Key PRYGUODDRIRLTK-FOQDIUSZSA-N
Fcsp3 0.9142857142857144
Logs -3.023
Rotatable Bond Count 7.0
Logd 0.331
Compound Name 4-[(3S,5R,8S,9S,10R,11S,13S,14R,17S)-3-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R,5R,6S)-4,5,6-trihydroxy-2-methyloxepan-3-yl]oxyoxan-3-yl]oxy-11,14-dihydroxy-10-(hydroxymethyl)-2,3,4,5,6,7,8,9,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Prediction Hob Swissadme 0.0
Exact Mass 714.346
Formal Charge 0.0
Monoisotopic Mass 714.346
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 714.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 19.0
Total Bond Stereocenter Count 0.0
Esol -2.2410724000000024
Inchi InChI=1S/C35H54O15/c1-15-30(27(41)26(40)23(39)13-47-15)50-33-29(43)28(42)31(24(12-36)49-33)48-17-4-7-34(14-37)16(10-17)2-3-20-25(34)22(38)11-21-18(5-8-35(20,21)45)19-6-9-46-32(19)44/h6,15-18,20-31,33,36-43,45H,2-5,7-14H2,1H3/t15-,16+,17-,18+,20-,21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,33-,34+,35-/m0/s1
Smiles C[C@H]1[C@H]([C@@H]([C@@H]([C@H](CO1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3CC[C@]4([C@@H](C3)CC[C@H]5[C@@H]4[C@H](C[C@@H]6[C@@]5(CC[C@@H]6C7=CCOC7=O)O)O)CO)O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aframomum Amaniense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aristolochia Zollingeriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Balanophora Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Bartramia Pomiformis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Beilschmiedia Anacardioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cedrus Libani (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Cephalaria Grossheimii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cerinthe Minor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Craspidospermum Verticillatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Dioscorea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Ehretia Dicksonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Hypericum Ascyron (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Ixeris Stolonifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Justicia Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Khaya Ivorensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Khaya Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Larix Cajanderi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Lupinus Verbasciformis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Melaleuca Rhaphiophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Nama Hispidum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Senecio Renardii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Sextonia Rubra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Triaenophora Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Virola Multinervia (Plant) Rel Props:Source_db:cmaup_ingredients
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