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(3S,4aR,6aS,6bR,8aR,11R,12S,12aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picen-3-ol

PubChem CID: 13996053

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Prediction Swissadme 0.0
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Inchi Key CPSHPTCUXNWYJT-JHYJMQNKSA-N
Fcsp3 0.8666666666666667
Rotatable Bond Count 0.0
Heavy Atom Count 31.0
Compound Name (3S,4aR,6aS,6bR,8aR,11R,12S,12aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picen-3-ol
Prediction Hob Swissadme 0.0
Exact Mass 424.371
Formal Charge 0.0
Monoisotopic Mass 424.371
Isotope Atom Count 0.0
Molecular Complexity 833.0
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 424.7
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 9.0
Iupac Name (3S,4aR,6aS,6bR,8aR,11R,12S,12aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picen-3-ol
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -7.9731206000000014
Inchi InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9-10,19-20,22,24-25,31H,11-18H2,1-8H3/t19-,20+,22+,24+,25+,27-,28+,29-,30-/m1/s1
Smiles C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC=C4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C
Xlogp 8.7
Defined Bond Stereocenter Count 0.0
Molecular Formula C30H48O

  • 1. Outgoing r'ship FOUND_IN to/from Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Argusia Argentea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Atalantia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Buddleja Cordata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Carya Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Crambe Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Diospyros Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Fritillaria Ningguoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Hoffmannia Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Holocarpha Obconica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Lemaireocereus Griseus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Leonurus Sibiricus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Ononis Vaginalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Plantago Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Plectranthus Fruticosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Pteris Semipinnata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Rapanea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Scorzonera Pseudodivaricata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Syncarpia Hillii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Trilisa Odoratissima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Zanthoxylum Americanum (Plant) Rel Props:Source_db:cmaup_ingredients
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