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[(2R,3S)-8-[(2R,3S,4S)-3-acetyloxy-6-[(2R,3S,4S)-3-acetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-6-[(2R,3S,4R)-3-acetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate

PubChem CID: 162929572

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Topological Polar Surface Area 262.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 106.0
Isotope Atom Count 0.0
Molecular Complexity 2820.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name [(2R,3S)-8-[(2R,3S,4S)-3-acetyloxy-6-[(2R,3S,4S)-3-acetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-6-[(2R,3S,4R)-3-acetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate
Prediction Hob 0.0
Xlogp 11.9
Molecular Formula C81H84O25
Prediction Swissadme 0.0
Inchi Key QDKYHUUIBQQMKZ-IVWRKLKGSA-N
Fcsp3 0.3580246913580246
Logs -3.05
Rotatable Bond Count 28.0
Logd 3.985
Compound Name [(2R,3S)-8-[(2R,3S,4S)-3-acetyloxy-6-[(2R,3S,4S)-3-acetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-6-[(2R,3S,4R)-3-acetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 1456.53
Formal Charge 0.0
Monoisotopic Mass 1456.53
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 1457.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -14.841929939622634
Inchi InChI=1S/C81H84O25/c1-39(82)99-66-37-53-76(97-16)70(68-50-25-23-48(87-6)35-60(50)104-74(80(68)101-41(3)84)45-20-28-56(90-9)64(32-45)95-14)78(98-17)71(77(53)106-72(66)43-18-26-54(88-7)62(30-43)93-12)69-52-36-51(58(92-11)38-61(52)105-75(81(69)102-42(4)85)46-21-29-57(91-10)65(33-46)96-15)67-49-24-22-47(86-5)34-59(49)103-73(79(67)100-40(2)83)44-19-27-55(89-8)63(31-44)94-13/h18-36,38,66-69,72-75,79-81H,37H2,1-17H3/t66-,67-,68+,69-,72+,73+,74+,75+,79-,80-,81-/m0/s1
Smiles CC(=O)O[C@H]1CC2=C(C(=C(C(=C2OC)[C@@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)OC)C5=CC(=C(C=C5)OC)OC)OC(=O)C)OC)[C@H]6[C@@H]([C@H](OC7=CC(=C(C=C67)[C@H]8[C@@H]([C@H](OC9=C8C=CC(=C9)OC)C2=CC(=C(C=C2)OC)OC)OC(=O)C)OC)C2=CC(=C(C=C2)OC)OC)OC(=O)C)O[C@@H]1C1=CC(=C(C=C1)OC)OC
Nring 12.0
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 Dimorphotheca Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Fagus Grandifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Ichthyothere Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Lachnophyllum Gossypinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Mitragyna Inermis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Neorautanenia Ficifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Othonna Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Perriera Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Pseudofumaria Lutea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Sabal Blackburniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Scrophularia Umbrosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Solanum Sublobatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Strychnos Erichsonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Swertia Pseudochinensis (Plant) Rel Props:Source_db:cmaup_ingredients
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