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(1S,2S,17R,19R)-12-hydroxy-19-[(E)-4-hydroxy-3-methylbut-2-enyl]-17-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione

PubChem CID: 25208912

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Topological Polar Surface Area 112.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 42.0
Isotope Atom Count 0.0
Molecular Complexity 1320.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1S,2S,17R,19R)-12-hydroxy-19-[(E)-4-hydroxy-3-methylbut-2-enyl]-17-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione
Prediction Hob 0.0
Xlogp 5.2
Molecular Formula C34H40O8
Prediction Swissadme 0.0
Inchi Key FJWBQUVKMGEVOU-YBWDRDJKSA-N
Fcsp3 0.5294117647058824
Logs -3.36
Rotatable Bond Count 6.0
Logd 3.674
Compound Name (1S,2S,17R,19R)-12-hydroxy-19-[(E)-4-hydroxy-3-methylbut-2-enyl]-17-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione
Prediction Hob Swissadme 0.0
Exact Mass 576.272
Formal Charge 0.0
Monoisotopic Mass 576.272
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 576.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Esol -6.407467485714289
Inchi InChI=1S/C34H40O8/c1-18(2)9-10-21-27-20(12-13-30(4,5)40-27)25(36)24-26(37)22-15-32(39-8)16-23-31(6,7)42-33(29(32)38,14-11-19(3)17-35)34(22,23)41-28(21)24/h9,11-13,15,23,35-36H,10,14,16-17H2,1-8H3/b19-11+/t23-,32-,33-,34+/m0/s1
Smiles CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@](C=C4C3=O)(C(=O)[C@@]5(OC6(C)C)C/C=C(\C)/CO)OC)O)C=CC(O2)(C)C)C
Nring 7.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Callitriche Stagnalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Croton Discolor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Eclipta Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Fragaria Chiloensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Millettia Auriculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Pteris Glauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Rhizomnium Pseudopunctatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Ruscus Hypoglossum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Salix Babylonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Scrophularia Glabrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Toxicodendron Radicans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Vernonanthura Discolor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Wrightia Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients
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