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(3S,8R,9R,10R,13R,14S,17S)-3-amino-17-[(1S)-1-aminoethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-11,16-dione

PubChem CID: 163031014

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Topological Polar Surface Area 106.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 674.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (3S,8R,9R,10R,13R,14S,17S)-3-amino-17-[(1S)-1-aminoethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-11,16-dione
Prediction Hob 1.0
Xlogp 0.1
Molecular Formula C21H32N2O3
Prediction Swissadme 1.0
Inchi Key FAXPUMXEROXVIL-NUCUVIKNSA-N
Fcsp3 0.8095238095238095
Logs -2.955
Rotatable Bond Count 2.0
Logd 0.572
Compound Name (3S,8R,9R,10R,13R,14S,17S)-3-amino-17-[(1S)-1-aminoethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-11,16-dione
Prediction Hob Swissadme 1.0
Exact Mass 360.241
Formal Charge 0.0
Monoisotopic Mass 360.241
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 360.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -2.0123876000000003
Inchi InChI=1S/C21H32N2O3/c1-11(22)18-16(25)8-15-14-4-3-12-7-13(23)5-6-20(12,2)19(14)17(26)9-21(15,18)10-24/h3,11,13-15,18-19,24H,4-10,22-23H2,1-2H3/t11-,13-,14+,15-,18-,19-,20-,21+/m0/s1
Smiles C[C@@H]([C@H]1C(=O)C[C@@H]2[C@@]1(CC(=O)[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)N)C)CO)N
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Alpinia Formosana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Anisocycla Grandidieri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Asparagus Setaceus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Bambusa Tulda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Bidens Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Croton Balsamifer (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Elsholtzia Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Flindersia Australis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Haemanthus Tigrinus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Heliotropium Angiospermum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Mentha Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Papaver Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Pinus Bungeana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Piper Hostmannianum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Protea Compacta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Rubus Moluccanus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Typhonium Flagelliforme (Plant) Rel Props:Source_db:cmaup_ingredients
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