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[(5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(2S)-3,3-dimethyloxiran-2-yl]-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: 162862716

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Topological Polar Surface Area 94.6
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 40.0
Isotope Atom Count 0.0
Molecular Complexity 1170.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name [(5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(2S)-3,3-dimethyloxiran-2-yl]-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 4.5
Molecular Formula C33H48O7
Prediction Swissadme 0.0
Inchi Key HMQUPTWBYAHHSX-SQDBZJPASA-N
Fcsp3 0.8181818181818182
Logs -4.9
Rotatable Bond Count 5.0
Logd 3.53
Compound Name [(5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(2S)-3,3-dimethyloxiran-2-yl]-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 556.34
Formal Charge 0.0
Monoisotopic Mass 556.34
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 556.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -5.765288000000003
Inchi InChI=1S/C33H48O7/c1-17(34)38-25-15-23-29(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(39-28(18)37-9)27-30(4,5)40-27/h11-13,18-21,23,25-28,35H,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]6C(O6)(C)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 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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