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.

[(1S,5R,7R,8R,9R,10S,11R,13S,17S)-7-acetyloxy-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] hexanoate

PubChem CID: 162854124

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 149.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 49.0
Isotope Atom Count 0.0
Molecular Complexity 1320.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name [(1S,5R,7R,8R,9R,10S,11R,13S,17S)-7-acetyloxy-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] hexanoate
Prediction Hob 0.0
Xlogp 4.8
Molecular Formula C39H62O10
Prediction Swissadme 0.0
Inchi Key JEJMRHFAAVVELE-PNIYEBGJSA-N
Fcsp3 0.8717948717948718
Logs -4.526
Rotatable Bond Count 12.0
Logd 3.673
Compound Name [(1S,5R,7R,8R,9R,10S,11R,13S,17S)-7-acetyloxy-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] hexanoate
Prediction Hob Swissadme 0.0
Exact Mass 690.434
Formal Charge 0.0
Monoisotopic Mass 690.434
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 690.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -6.343073000000002
Inchi InChI=1S/C39H62O10/c1-11-12-13-14-31(43)48-25-20-37(7)23(22-17-24(49-34(22)46-10)33(44)36(5,6)45)15-16-26(37)39(9)30(47-21(2)40)18-27-35(3,4)28(41)19-29(42)38(27,8)32(25)39/h16,22-25,27,29-30,32-34,42,44-45H,11-15,17-20H2,1-10H3/t22-,23-,24-,25+,27-,29-,30+,32+,33-,34+,37-,38+,39+/m0/s1
Smiles CCCCCC(=O)O[C@@H]1C[C@]2([C@@H](CC=C2[C@]3([C@H]1[C@@]4([C@@H](C[C@H]3OC(=O)C)C(C(=O)C[C@@H]4O)(C)C)C)C)[C@@H]5C[C@H](O[C@H]5OC)[C@@H](C(C)(C)O)O)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Asplenium Normale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Carpobrotus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Castanea Crenata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Centrolobium Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ceratophyllum Submersum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dracocephalum Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Lippia Carviodora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Myrica Nana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Psilostrophe Cooperi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Sideritis Tragoriganum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Solanum Jamaicense (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home