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(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine

PubChem CID: 102090481

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Compound Synonyms DTXSID201237181, 52617-38-6, Pregn-5-ene-3,20-diamine, N20-methyl-, (3I(2),20S)-
Topological Polar Surface Area 38.1
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 526.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
Prediction Hob 1.0
Xlogp 4.5
Molecular Formula C22H38N2
Prediction Swissadme 1.0
Inchi Key POJWJINBSWQNEL-KUJPYBTHSA-N
Fcsp3 0.9090909090909092
Logs -3.97
Rotatable Bond Count 2.0
Logd 4.147
Compound Name (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
Prediction Hob Swissadme 1.0
Exact Mass 330.303
Formal Charge 0.0
Monoisotopic Mass 330.303
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 330.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -4.611372
Inchi InChI=1S/C22H38N2/c1-14(24-4)18-7-8-19-17-6-5-15-13-16(23)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,14,16-20,24H,6-13,23H2,1-4H3/t14-,16-,17-,18+,19-,20-,21-,22+/m0/s1
Smiles C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)N)C)C)NC
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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