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[(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-9-oxo-1,2,3,4a,5,6,6a,7,8,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate

PubChem CID: 100936445

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Topological Polar Surface Area 43.4
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 35.0
Isotope Atom Count 0.0
Molecular Complexity 962.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-9-oxo-1,2,3,4a,5,6,6a,7,8,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
Prediction Hob 0.0
Xlogp 8.2
Molecular Formula C32H50O3
Prediction Swissadme 0.0
Inchi Key IDRPODWUMQYTSV-PKNLABSHSA-N
Fcsp3 0.875
Logs -5.808
Rotatable Bond Count 2.0
Logd 5.498
Compound Name [(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-9-oxo-1,2,3,4a,5,6,6a,7,8,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 482.376
Formal Charge 0.0
Monoisotopic Mass 482.376
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 482.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -7.854443800000002
Inchi InChI=1S/C32H50O3/c1-19-18-25(34)30(7)16-17-31(8)22(27(30)20(19)2)10-11-24-29(6)14-13-26(35-21(3)33)28(4,5)23(29)12-15-32(24,31)9/h18,20,22-24,26-27H,10-17H2,1-9H3/t20-,22-,23+,24-,26+,27-,29+,30+,31-,32-/m1/s1
Smiles C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(C(=O)C=C1C)C)C)C)(C)C)OC(=O)C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Astilbe Myriantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Centaurea Horrida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Hypolepis Punctata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Koompassia Malaccensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Maytenus Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Metanarthecium Luteoviride (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Mollinedia Costaricensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Phlomoides Hamosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Pluchea Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Podolepis Longipedata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Sindora Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Uvaria Kirkii (Plant) Rel Props:Source_db:cmaup_ingredients
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