This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

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

PubChem CID: 162893842

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 222.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 49.0
Isotope Atom Count 0.0
Molecular Complexity 1290.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 18.0
Iupac Name (3S,5S,8S,9S,10R,13R,14S,17S)-3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5S,6S)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-3-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-4-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Prediction Hob 0.0
Xlogp -1.0
Molecular Formula C35H52O14
Prediction Swissadme 0.0
Inchi Key VLJUNXZPROHBEG-GATBSYMISA-N
Fcsp3 0.8857142857142857
Logs -2.742
Rotatable Bond Count 7.0
Logd 0.566
Compound Name (3S,5S,8S,9S,10R,13R,14S,17S)-3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5S,6S)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-3-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-4-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Prediction Hob Swissadme 0.0
Exact Mass 696.336
Formal Charge 0.0
Monoisotopic Mass 696.336
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 696.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 18.0
Total Bond Stereocenter Count 0.0
Esol -2.9609794000000016
Inchi InChI=1S/C35H52O14/c1-16-28(24(38)26(40)31(43)46-16)49-32-27(41)25(39)29(23(14-36)48-32)47-18-5-10-34(15-37)17(13-18)3-4-22-21(34)6-9-33(2)20(7-11-35(22,33)44)19-8-12-45-30(19)42/h8,15-18,20-29,31-32,36,38-41,43-44H,3-7,9-14H2,1-2H3/t16-,17+,18+,20-,21+,22+,23-,24-,25-,26+,27-,28+,29-,31+,32-,33-,34-,35+/m1/s1
Smiles C[C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)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]4CC[C@]6([C@@]5(CC[C@@H]6C7=CCOC7=O)O)C)C=O)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 Lotus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Lupinus Verbasciformis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Melaleuca Rhaphiophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Nama Hispidum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Senecio Renardii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Sextonia Rubra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Virola Multinervia (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home