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(1S,3R,11R,12S,14S,22R)-11,22-bis(3,4-dimethoxyphenyl)-7,18-dimethoxy-2,10,13,21-tetraoxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4(9),5,7,15(20),16,18-hexaene

PubChem CID: 163070309

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Topological Polar Surface Area 92.3
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 46.0
Isotope Atom Count 0.0
Molecular Complexity 908.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (1S,3R,11R,12S,14S,22R)-11,22-bis(3,4-dimethoxyphenyl)-7,18-dimethoxy-2,10,13,21-tetraoxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4(9),5,7,15(20),16,18-hexaene
Prediction Hob 1.0
Xlogp 5.3
Molecular Formula C36H36O10
Prediction Swissadme 0.0
Inchi Key GTQNSKXLLLXNEE-ZEGBPACMSA-N
Fcsp3 0.3333333333333333
Logs -7.235
Rotatable Bond Count 8.0
Logd 4.148
Compound Name (1S,3R,11R,12S,14S,22R)-11,22-bis(3,4-dimethoxyphenyl)-7,18-dimethoxy-2,10,13,21-tetraoxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4(9),5,7,15(20),16,18-hexaene
Prediction Hob Swissadme 0.0
Exact Mass 628.231
Formal Charge 0.0
Monoisotopic Mass 628.231
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 628.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -6.915965756521739
Inchi InChI=1S/C36H36O10/c1-37-21-9-11-23-27(17-21)43-31(19-7-13-25(39-3)29(15-19)41-5)35-33(23)45-36-32(20-8-14-26(40-4)30(16-20)42-6)44-28-18-22(38-2)10-12-24(28)34(36)46-35/h7-18,31-36H,1-6H3/t31-,32-,33-,34+,35-,36-/m1/s1
Smiles COC1=CC2=C(C=C1)[C@H]3[C@@H]([C@H](O2)C4=CC(=C(C=C4)OC)OC)O[C@H]5[C@H](O3)[C@H](OC6=C5C=CC(=C6)OC)C7=CC(=C(C=C7)OC)OC
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Mearnsii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Incanescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cyperus Papyrus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Dimorphotheca Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Fagus Grandifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ichthyothere Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Lachnophyllum Gossypinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Mitragyna Inermis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Neorautanenia Ficifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Othonna Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Perriera Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Pseudofumaria Lutea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Sabal Blackburniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Scrophularia Umbrosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Solanum Sublobatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Strychnos Erichsonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Swertia Pseudochinensis (Plant) Rel Props:Source_db:cmaup_ingredients
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