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8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-ol

PubChem CID: 639560

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Topological Polar Surface Area 93.7
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 46.0
Isotope Atom Count 0.0
Molecular Complexity 935.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name 8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-ol
Prediction Hob 0.0
Xlogp 5.8
Molecular Formula C37H39N2O7+
Prediction Swissadme 0.0
Inchi Key UAVZCUQPBFEPKC-PMERELPUSA-O
Fcsp3 0.2702702702702703
Logs -3.965
Rotatable Bond Count 10.0
Logd 2.997
Compound Name 8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-ol
Prediction Hob Swissadme 0.0
Exact Mass 623.276
Formal Charge 1.0
Monoisotopic Mass 623.276
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 623.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -5.513535982608697
Inchi InChI=1S/C37H38N2O7/c1-38-14-12-26-19-35(44-5)36(41)37(29(26)21-38)46-34-20-28-25(18-32(34)43-4)13-15-39(2)30(28)16-23-6-9-27(10-7-23)45-33-17-24(22-40)8-11-31(33)42-3/h6-12,14,17-21,30,40H,13,15-16,22H2,1-5H3/p+1/t30-/m0/s1
Smiles CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CO)OC)OC5=C6C=[N+](C=CC6=CC(=C5O)OC)C)OC
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acronychia Muelleri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Anaxagorea Luzonensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Argyreia Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Carapichea Ipecacuanha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Croton Regelianus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Erythrina Chiriquensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Lathyrus Aphaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Phelipanche Arenaria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Phoradendron Reichenbachianum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients
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