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

PubChem CID: 71544782

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Topological Polar Surface Area 123.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 1160.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name [(5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
Prediction Hob 0.0
Xlogp 3.5
Molecular Formula C33H50O8
Prediction Swissadme 0.0
Inchi Key CPDZEWXZPRHIGS-ZGXZVTMDSA-N
Fcsp3 0.8181818181818182
Logs -3.833
Rotatable Bond Count 6.0
Logd 3.552
Compound Name [(5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 574.351
Formal Charge 0.0
Monoisotopic Mass 574.351
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 574.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -5.187281000000003
Inchi InChI=1S/C33H50O8/c1-17(34)40-25-15-23-29(2,3)24(36)12-13-31(23,6)26-20(35)16-32(7)19(10-11-22(32)33(25,26)8)18-14-21(41-28(18)39-9)27(37)30(4,5)38/h11-13,18-21,23,25-28,35,37-38H,10,14-16H2,1-9H3/t18-,19-,20+,21+,23-,25+,26+,27-,28-,31-,32-,33+/m0/s1
Smiles CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(C[C@H]3O)C)[C@@H]5C[C@@H](O[C@@H]5OC)[C@@H](C(C)(C)O)O)C)C
Nring 2.0
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
  • 13. Outgoing r'ship FOUND_IN to/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients
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