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(14R)-9,20,21,25-tetramethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,28,31-tetradecaen-2-one

PubChem CID: 162920207

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Topological Polar Surface Area 88.6
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 46.0
Isotope Atom Count 0.0
Molecular Complexity 1020.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (14R)-9,20,21,25-tetramethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,28,31-tetradecaen-2-one
Prediction Hob 0.0
Xlogp 6.8
Molecular Formula C37H34N2O7
Prediction Swissadme 0.0
Inchi Key INUHRHLZFLIFNB-HHHXNRCGSA-N
Fcsp3 0.2432432432432432
Logs -7.527
Rotatable Bond Count 4.0
Logd 3.951
Compound Name (14R)-9,20,21,25-tetramethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,28,31-tetradecaen-2-one
Prediction Hob Swissadme 0.0
Exact Mass 618.237
Formal Charge 0.0
Monoisotopic Mass 618.237
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 618.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -8.114787982608698
Inchi InChI=1S/C37H34N2O7/c1-39-15-13-24-19-32(43-4)36(44-5)37-33(24)27(39)16-21-6-11-28(41-2)30(17-21)45-25-9-7-22(8-10-25)35(40)34-26-20-31(46-37)29(42-3)18-23(26)12-14-38-34/h6-12,14,17-20,27H,13,15-16H2,1-5H3/t27-/m1/s1
Smiles CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C=C5)C(=O)C6=NC=CC7=CC(=C(O3)C=C76)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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