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[(2R,3S,8R,9S,10S)-9-acetyloxy-10-(2,4-dimethoxyphenyl)-2-(3,4-dimethoxyphenyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromen-3-yl] acetate

PubChem CID: 162988945

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Topological Polar Surface Area 145.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 56.0
Isotope Atom Count 0.0
Molecular Complexity 1260.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2R,3S,8R,9S,10S)-9-acetyloxy-10-(2,4-dimethoxyphenyl)-2-(3,4-dimethoxyphenyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromen-3-yl] acetate
Prediction Hob 1.0
Xlogp 6.1
Molecular Formula C42H46O14
Prediction Swissadme 0.0
Inchi Key BWQWHYFCGVAVFT-KBEQUYCDSA-N
Fcsp3 0.3809523809523809
Logs -4.492
Rotatable Bond Count 15.0
Logd 3.511
Compound Name [(2R,3S,8R,9S,10S)-9-acetyloxy-10-(2,4-dimethoxyphenyl)-2-(3,4-dimethoxyphenyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromen-3-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 774.289
Formal Charge 0.0
Monoisotopic Mass 774.289
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 774.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -7.8329020571428565
Inchi InChI=1S/C42H46O14/c1-21(43)53-35-19-27-30(48-6)20-32-37(40(27)56-38(35)23-11-14-28(46-4)31(15-23)49-7)36(26-13-12-25(45-3)18-29(26)47-5)42(54-22(2)44)39(55-32)24-16-33(50-8)41(52-10)34(17-24)51-9/h11-18,20,35-36,38-39,42H,19H2,1-10H3/t35-,36-,38+,39+,42-/m0/s1
Smiles CC(=O)O[C@H]1CC2=C(C=C3C(=C2O[C@@H]1C4=CC(=C(C=C4)OC)OC)[C@@H]([C@@H]([C@H](O3)C5=CC(=C(C(=C5)OC)OC)OC)OC(=O)C)C6=C(C=C(C=C6)OC)OC)OC
Nring 6.0
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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