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(3aR,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydro-2H-cyclopenta[a]chrysen-9-one

PubChem CID: 17751023

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Compound Synonyms SCHEMBL1483620
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 831.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (3aR,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydro-2H-cyclopenta[a]chrysen-9-one
Prediction Hob 1.0
Xlogp 8.3
Molecular Formula C30H48O
Prediction Swissadme 0.0
Inchi Key CUFJQMZAPYHTHV-PKYVYUFTSA-N
Fcsp3 0.9
Logs -6.248
Rotatable Bond Count 1.0
Logd 5.492
Compound Name (3aR,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydro-2H-cyclopenta[a]chrysen-9-one
Prediction Hob Swissadme 0.0
Exact Mass 424.371
Formal Charge 0.0
Monoisotopic Mass 424.371
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 424.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -7.648820600000001
Inchi InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h19,21-23H,9-18H2,1-8H3/t21-,22+,23-,27-,28+,29-,30-/m1/s1
Smiles CC(C)C1=C2[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC1)C)C)C)(C)C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Alnus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Bruguiera Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cirsium Setosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cytisus Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Firmiana Simplex (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Leontice Robustum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Lupinus Albus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Manihot Esculenta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Phellodendron Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Senegalia Mellifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Thermopsis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients
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