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methyl (1R,3aS,5aR,5bR,7aR,9R,10S,11aR,11bR,13aR,13bR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

PubChem CID: 162852819

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Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 35.0
Isotope Atom Count 0.0
Molecular Complexity 910.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name methyl (1R,3aS,5aR,5bR,7aR,9R,10S,11aR,11bR,13aR,13bR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Prediction Hob 0.0
Xlogp 7.6
Molecular Formula C31H50O4
Prediction Swissadme 0.0
Inchi Key ZYVYVSDVVCCWKV-HRMKVQIDSA-N
Fcsp3 0.9032258064516128
Logs -5.489
Rotatable Bond Count 3.0
Logd 5.237
Compound Name methyl (1R,3aS,5aR,5bR,7aR,9R,10S,11aR,11bR,13aR,13bR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 486.371
Formal Charge 0.0
Monoisotopic Mass 486.371
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 486.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -7.4225694
Inchi InChI=1S/C31H50O4/c1-18(2)19-11-14-31(26(34)35-8)16-15-29(6)20(24(19)31)9-10-23-28(5)17-21(32)25(33)27(3,4)22(28)12-13-30(23,29)7/h19-25,32-33H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23+,24+,25-,28-,29+,30+,31-/m0/s1
Smiles CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@@H]([C@@H](C5(C)C)O)O)C)C)C(=O)OC
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Sparsiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Achyranthes Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Agave Shawii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Ambrosia Grayi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Ania Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Astrantia Major (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Camellia Sasanqua (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Carpinus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Cassia Javanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Convallaria Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Dirca Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Drypetes Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Edgeworthia Gardneri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Eucalyptus Regnans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Euphorbia Iberica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Grindelia Perennis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Hopea Jucunda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Khaya Grandifoliola (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Micromonas Pusilla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Myrtus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Plumbago Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Plumeria Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Polygala Ruwenzoriensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Rosa Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Rumex Conglomeratus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Senecio Desfontainei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Silene Inflata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Syzygium Jambos (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Thesium Humile (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Tilia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Werneria Decora (Plant) Rel Props:Source_db:cmaup_ingredients
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