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(1S,14S)-9,20,21,25-tetramethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene

PubChem CID: 14753654

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Topological Polar Surface Area 58.6
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 47.0
Isotope Atom Count 0.0
Molecular Complexity 1020.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (1S,14S)-9,20,21,25-tetramethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
Prediction Hob 0.0
Xlogp 6.4
Molecular Formula C39H45N2O6+
Prediction Swissadme 0.0
Inchi Key VCYHETOWRGYJEE-CONSDPRKSA-N
Fcsp3 0.3846153846153846
Logs -4.091
Rotatable Bond Count 4.0
Logd 3.346
Compound Name (1S,14S)-9,20,21,25-tetramethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
Prediction Hob Swissadme 0.0
Exact Mass 637.328
Formal Charge 1.0
Monoisotopic Mass 637.328
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 637.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -8.116613740425533
Inchi InChI=1S/C39H45N2O6/c1-40-16-14-26-21-33(43-5)35-23-29(26)30(40)18-24-8-11-28(12-9-24)46-34-20-25(10-13-32(34)42-4)19-31-37-27(15-17-41(31,2)3)22-36(44-6)38(45-7)39(37)47-35/h8-13,20-23,30-31H,14-19H2,1-7H3/q+1/t30-,31-/m0/s1
Smiles CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)OC)OC)OC
Nring 8.0
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 Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Carapichea Ipecacuanha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Croton Regelianus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Erythrina Chiriquensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Lathyrus Aphaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Melianthus Major (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Phelipanche Arenaria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Phoradendron Reichenbachianum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients
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