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[(5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-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: 162971187

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Prediction Swissadme 0.0
Topological Polar Surface Area 123.0
Hydrogen Bond Donor Count 3.0
Inchi Key CPDZEWXZPRHIGS-SQDBZJPASA-N
Fcsp3 0.8181818181818182
Rotatable Bond Count 6.0
Heavy Atom Count 41.0
Compound Name [(5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-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
Isotope Atom Count 0.0
Molecular Complexity 1160.0
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 574.7
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 12.0
Iupac Name [(5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-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
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Prediction Hob 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
Xlogp 3.5
Defined Bond Stereocenter Count 0.0
Molecular Formula C33H50O8

  • 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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