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.

(2R)-2-[(3S,7R,8S,9S,10R,13S,14S,16S,17R)-7-hydroxy-10,13-dimethyl-3,16-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-one

PubChem CID: 101620741

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 236.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 53.0
Isotope Atom Count 0.0
Molecular Complexity 1310.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 20.0
Iupac Name (2R)-2-[(3S,7R,8S,9S,10R,13S,14S,16S,17R)-7-hydroxy-10,13-dimethyl-3,16-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-one
Prediction Hob 0.0
Xlogp 0.9
Molecular Formula C39H64O14
Prediction Swissadme 0.0
Inchi Key AJUXWMBUYRRTJS-YFAMFGMBSA-N
Fcsp3 0.9230769230769232
Logs -2.966
Rotatable Bond Count 11.0
Logd 2.094
Compound Name (2R)-2-[(3S,7R,8S,9S,10R,13S,14S,16S,17R)-7-hydroxy-10,13-dimethyl-3,16-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-one
Prediction Hob Swissadme 0.0
Exact Mass 756.43
Formal Charge 0.0
Monoisotopic Mass 756.43
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 756.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 20.0
Total Bond Stereocenter Count 0.0
Esol -4.348747400000004
Inchi InChI=1S/C39H64O14/c1-17(2)10-20(42)11-18(3)29-25(51-37-35(49)33(47)31(45)27(16-41)53-37)14-23-28-22(7-9-39(23,29)5)38(4)8-6-21(12-19(38)13-24(28)43)50-36-34(48)32(46)30(44)26(15-40)52-36/h13,17-18,21-37,40-41,43-49H,6-12,14-16H2,1-5H3/t18-,21+,22+,23+,24+,25+,26-,27-,28-,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+/m1/s1
Smiles C[C@H](CC(=O)CC(C)C)[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Ambrosia Cumanensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Amomum Zambesiacum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Angostura Granulosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Aucheri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Cassia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Dioscorea Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Echinops Bannaticus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Euonymus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Euphorbia Lamprocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Ferula Transiliensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Fraxinus Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Genista Hystrix (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Gypsophila Patrini (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Helichrysum Anomalum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Hippomane Mancinella (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Isatis Costata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Licaria Mahuba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Machilus Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Prunus Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Psoralea Acaulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Rhododendron Ponticum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Schefflera Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Senecio Roseus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Speranskia Tuberculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Veronica Hederifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Viguiera Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Yucca Gloriosa (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home