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-[(2S)-3,3-dimethyloxiran-2-yl]-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] 2-methylbut-2-enoate

PubChem CID: 162864375

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 121.0
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 47.0
Isotope Atom Count 0.0
Molecular Complexity 1390.0
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-[(2S)-3,3-dimethyloxiran-2-yl]-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] 2-methylbut-2-enoate
Prediction Hob 0.0
Xlogp 5.1
Molecular Formula C38H56O9
Prediction Swissadme 0.0
Inchi Key OGYGNDBOJQVAPL-XNXABBSNSA-N
Fcsp3 0.8157894736842105
Logs -4.692
Rotatable Bond Count 8.0
Logd 3.707
Compound Name [(1S,5R,7R,8R,9R,10S,11R,13S,17S)-7-acetyloxy-17-[(2R,3S,5S)-5-[(2S)-3,3-dimethyloxiran-2-yl]-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] 2-methylbut-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 656.392
Formal Charge 0.0
Monoisotopic Mass 656.392
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 656.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 1.0
Esol -6.5723134000000005
Inchi InChI=1S/C38H56O9/c1-12-19(2)32(42)45-24-18-36(8)22(21-15-23(46-33(21)43-11)31-35(6,7)47-31)13-14-25(36)38(10)29(44-20(3)39)16-26-34(4,5)27(40)17-28(41)37(26,9)30(24)38/h12,14,21-24,26,28-31,33,41H,13,15-18H2,1-11H3/t21-,22-,23-,24+,26-,28-,29+,30+,31-,33+,36-,37+,38+/m0/s1
Smiles CC=C(C)C(=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]6C(O6)(C)C)C
Nring 6.0
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 Sideritis Tragoriganum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Solanum Jamaicense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home