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

PubChem CID: 162929330

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Prediction Swissadme 0.0
Topological Polar Surface Area 113.0
Hydrogen Bond Donor Count 3.0
Inchi Key ZHTIIDCBCDNQFM-NRQJDKTFSA-N
Fcsp3 0.875
Rotatable Bond Count 5.0
Heavy Atom Count 39.0
Compound Name [(5R,7R,8R,9R,10R,13S,17S)-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 546.356
Formal Charge 0.0
Monoisotopic Mass 546.356
Isotope Atom Count 0.0
Molecular Complexity 1060.0
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 546.7
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 11.0
Iupac Name [(5R,7R,8R,9R,10R,13S,17S)-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -5.470219000000002
Inchi InChI=1S/C32H50O7/c1-17(33)38-25-16-23-28(2,3)24(34)12-14-31(23,7)22-11-13-30(6)19(9-10-21(30)32(22,25)8)18-15-20(39-27(18)36)26(35)29(4,5)37/h10,18-20,22-23,25-27,35-37H,9,11-16H2,1-8H3/t18-,19-,20-,22+,23-,25+,26-,27+,30-,31+,32-/m0/s1
Smiles CC(=O)O[C@@H]1C[C@@H]2[C@](CCC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@H](O[C@H]5O)[C@@H](C(C)(C)O)O)C)C
Xlogp 4.1
Defined Bond Stereocenter Count 0.0
Molecular Formula C32H50O7

  • 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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