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(2S,3R,4S,6R)-6-[[(1S,2R,5S,7S,10S,11R,14R,17S,18S)-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicosan-7-yl]oxy]-4-methoxy-2-methyloxan-3-amine

PubChem CID: 162853062

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Topological Polar Surface Area 72.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 840.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name (2S,3R,4S,6R)-6-[[(1S,2R,5S,7S,10S,11R,14R,17S,18S)-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicosan-7-yl]oxy]-4-methoxy-2-methyloxan-3-amine
Prediction Hob 0.0
Xlogp 3.7
Molecular Formula C28H45NO5
Prediction Swissadme 0.0
Inchi Key WBFUKUDNJLPCFA-ZPUUGOQKSA-N
Fcsp3 1.0
Logs -4.988
Rotatable Bond Count 3.0
Logd 3.757
Compound Name (2S,3R,4S,6R)-6-[[(1S,2R,5S,7S,10S,11R,14R,17S,18S)-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicosan-7-yl]oxy]-4-methoxy-2-methyloxan-3-amine
Prediction Hob Swissadme 0.0
Exact Mass 475.33
Formal Charge 0.0
Monoisotopic Mass 475.33
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 475.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -4.941054000000001
Inchi InChI=1S/C28H45NO5/c1-16-24(29)21(30-4)14-23(32-16)33-18-7-10-25(2)17(13-18)5-6-20-19(25)8-11-27-15-31-26(3)22(27)9-12-28(20,27)34-26/h16-24H,5-15,29H2,1-4H3/t16-,17-,18-,19+,20+,21-,22+,23-,24+,25-,26-,27-,28-/m0/s1
Smiles C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@H]3CC[C@@]56[C@]47CC[C@@H]5[C@](O7)(OC6)C)C)OC)N
Nring 7.0
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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