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(1S,2S,5S,6S,9R,12R,13R,16S,17R,18R,20S)-16-(dimethylamino)-6,7,13,17-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosane-18,20-diol

PubChem CID: 162992393

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Topological Polar Surface Area 46.9
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 669.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (1S,2S,5S,6S,9R,12R,13R,16S,17R,18R,20S)-16-(dimethylamino)-6,7,13,17-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosane-18,20-diol
Prediction Hob 1.0
Xlogp 3.7
Molecular Formula C25H44N2O2
Prediction Swissadme 0.0
Inchi Key OXOKQBJXPMVNLS-STTFJTRISA-N
Fcsp3 1.0
Logs -4.084
Rotatable Bond Count 1.0
Logd 3.531
Compound Name (1S,2S,5S,6S,9R,12R,13R,16S,17R,18R,20S)-16-(dimethylamino)-6,7,13,17-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosane-18,20-diol
Prediction Hob Swissadme 0.0
Exact Mass 404.34
Formal Charge 0.0
Monoisotopic Mass 404.34
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 404.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -4.620061800000001
Inchi InChI=1S/C25H44N2O2/c1-15-20(26(4)5)10-11-23(3)18-9-12-24-14-27(6)16(2)17(24)7-8-19(24)22(18)21(28)13-25(15,23)29/h15-22,28-29H,7-14H2,1-6H3/t15-,16+,17-,18-,19+,20+,21+,22-,23-,24+,25-/m1/s1
Smiles C[C@@H]1[C@H](CC[C@]2([C@]1(C[C@@H]([C@@H]3[C@H]2CC[C@@]45[C@H]3CC[C@@H]4[C@@H](N(C5)C)C)O)O)C)N(C)C
Nring 5.0
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 Pinus Bungeana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Piper Hostmannianum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Protea Compacta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Rubus Moluccanus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Typhonium Flagelliforme (Plant) Rel Props:Source_db:cmaup_ingredients
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