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

PubChem CID: 129716280

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Topological Polar Surface Area 49.3
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 599.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (2R,3R,8S,9S,10R,13S,14S,17R)-17-ethyl-2-hydroxy-10,13-dimethyl-3-(methylamino)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
Prediction Hob 0.0
Xlogp 3.3
Molecular Formula C22H35NO2
Prediction Swissadme 1.0
Inchi Key BKSZWYDLWWBRIR-QNOXAFRZSA-N
Fcsp3 0.8636363636363636
Logs -3.133
Rotatable Bond Count 2.0
Logd 3.266
Compound Name (2R,3R,8S,9S,10R,13S,14S,17R)-17-ethyl-2-hydroxy-10,13-dimethyl-3-(methylamino)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
Prediction Hob Swissadme 0.0
Exact Mass 345.267
Formal Charge 0.0
Monoisotopic Mass 345.267
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 345.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -3.954467400000001
Inchi InChI=1S/C22H35NO2/c1-5-15-19(24)11-17-14-7-6-13-10-18(23-4)20(25)12-22(13,3)16(14)8-9-21(15,17)2/h6,14-18,20,23,25H,5,7-12H2,1-4H3/t14-,15+,16+,17+,18-,20-,21-,22+/m1/s1
Smiles CC[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(C[C@H]([C@@H](C4)NC)O)C)C
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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