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[(3S,8S,10S)-7-hydroxy-17-[(2S,5R)-2-hydroxy-5-(2-hydroxy-2-methylpropyl)oxolan-3-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

PubChem CID: 5322043

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Topological Polar Surface Area 96.2
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 986.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(3S,8S,10S)-7-hydroxy-17-[(2S,5R)-2-hydroxy-5-(2-hydroxy-2-methylpropyl)oxolan-3-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Prediction Hob 0.0
Xlogp 5.4
Molecular Formula C32H52O6
Prediction Swissadme 0.0
Inchi Key QUARCAYGECBTQS-UTNYUIOZSA-N
Fcsp3 0.90625
Logs -4.663
Rotatable Bond Count 5.0
Logd 3.717
Compound Name [(3S,8S,10S)-7-hydroxy-17-[(2S,5R)-2-hydroxy-5-(2-hydroxy-2-methylpropyl)oxolan-3-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 532.376
Formal Charge 0.0
Monoisotopic Mass 532.376
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 532.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -6.196224400000002
Inchi InChI=1S/C32H52O6/c1-18(33)37-26-12-13-30(6)23-10-9-22-20(21-15-19(38-27(21)35)17-28(2,3)36)11-14-31(22,7)32(23,8)25(34)16-24(30)29(26,4)5/h10,19-22,24-27,34-36H,9,11-17H2,1-8H3/t19-,20?,21?,22?,24?,25?,26+,27+,30-,31?,32+/m1/s1
Smiles CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC([C@@]3(C2=CCC4C3(CCC4C5C[C@@H](O[C@@H]5O)CC(C)(C)O)C)C)O)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Achillea Millefolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Sinicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Combretum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cucurbita Moschata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Medicago Sativa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Mirabilis Jalapa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Pisum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Solanum Melongena (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients
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