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(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nona-1,3,5-trienyl-17-phenylmethoxy-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one

PubChem CID: 162861276

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Topological Polar Surface Area 127.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 46.0
Isotope Atom Count 0.0
Molecular Complexity 1380.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nona-1,3,5-trienyl-17-phenylmethoxy-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
Prediction Hob 0.0
Xlogp 4.2
Molecular Formula C37H44O9
Prediction Swissadme 0.0
Inchi Key IRAKBSCHVXSNBS-HIFSTXKISA-N
Fcsp3 0.5405405405405406
Logs -4.392
Rotatable Bond Count 10.0
Logd 4.056
Compound Name (1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nona-1,3,5-trienyl-17-phenylmethoxy-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
Prediction Hob Swissadme 0.0
Exact Mass 632.299
Formal Charge 0.0
Monoisotopic Mass 632.299
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 632.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 3.0
Esol -5.832971739130438
Inchi InChI=1S/C37H44O9/c1-6-7-8-9-10-11-15-18-34-44-31-27-30-33(21-38,43-30)32(40)35(41)26(19-23(4)28(35)39)37(27,46-34)24(5)29(36(31,45-34)22(2)3)42-20-25-16-13-12-14-17-25/h8-19,24,26-27,29-32,38,40-41H,2,6-7,20-21H2,1,3-5H3/t24-,26-,27+,29-,30+,31-,32-,33+,34-,35-,36+,37+/m1/s1
Smiles CCCC=CC=CC=C[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OCC7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acer Caudatifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aconitum Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Sinicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Baccharis Macraei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Chrysanthemum Leptophyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cynoglossum Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Daphne Odora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Eugenia Sandwicensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Lindera Glauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Marshallia Graminifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Mikania Goyazensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Oxytropis Ochrocephala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Rumohra Adiantiformis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Salacia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Serratula Strangulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Vernonia Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients
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