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(1R,2S,5S,6R,9R,12S,13S,16S,18S)-16-[(2R,4R,5R,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-2,6-diol

PubChem CID: 162911602

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Topological Polar Surface Area 103.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 35.0
Isotope Atom Count 0.0
Molecular Complexity 827.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name (1R,2S,5S,6R,9R,12S,13S,16S,18S)-16-[(2R,4R,5R,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-2,6-diol
Prediction Hob 0.0
Xlogp 2.7
Molecular Formula C28H47NO6
Prediction Swissadme 0.0
Inchi Key XPLAXRSHXHPUNS-SDSGOJFPSA-N
Fcsp3 1.0
Logs -3.997
Rotatable Bond Count 3.0
Logd 2.975
Compound Name (1R,2S,5S,6R,9R,12S,13S,16S,18S)-16-[(2R,4R,5R,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-2,6-diol
Prediction Hob Swissadme 0.0
Exact Mass 493.34
Formal Charge 0.0
Monoisotopic Mass 493.34
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 493.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -4.422747000000002
Inchi InChI=1S/C28H47NO6/c1-16-24(29)21(32-4)14-23(34-16)35-18-7-10-25(2)17(13-18)5-6-20-19(25)8-11-27-15-33-26(3,30)22(27)9-12-28(20,27)31/h16-24,30-31H,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@@]4(CC[C@@H]5[C@](OC6)(C)O)O)C)OC)N
Nring 6.0
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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