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(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(5S)-5-hydroxy-6-methylhepta-1,6-dien-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

PubChem CID: 14524502

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Compound Synonyms CHEMBL491343
Topological Polar Surface Area 40.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 767.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(5S)-5-hydroxy-6-methylhepta-1,6-dien-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Prediction Hob 1.0
Xlogp 9.0
Molecular Formula C30H50O2
Prediction Swissadme 0.0
Inchi Key WXSZYFSBLQQISH-CZSACIGHSA-N
Fcsp3 0.8666666666666667
Logs -5.253
Rotatable Bond Count 5.0
Logd 5.212
Compound Name (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(5S)-5-hydroxy-6-methylhepta-1,6-dien-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Prediction Hob Swissadme 0.0
Exact Mass 442.381
Formal Charge 0.0
Monoisotopic Mass 442.381
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 442.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -7.912313600000001
Inchi InChI=1S/C30H50O2/c1-19(2)23(31)11-9-20(3)21-13-17-29(7)22(21)10-12-25-28(6)16-15-26(32)27(4,5)24(28)14-18-30(25,29)8/h21-26,31-32H,1,3,9-18H2,2,4-8H3/t21-,22-,23+,24+,25-,26+,28+,29-,30-/m1/s1
Smiles CC(=C)[C@H](CCC(=C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Callerya Cinerea (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Cotula Cinerea (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Cupania Cinerea (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Cyanthillium Cinerea (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Dichrostachys Cinerea (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Erica Cinerea (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Eucalyptus Cinerea (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Genista Cinerea (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Juglans Cinerea (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Knema Cinerea (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Roylea Cinerea (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Vatica Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Vatica Diospyroides (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Vatica Lanceaefolia (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Vatica Rassak (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Vernonia Cinerea (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Viola Cinerea (Plant) Rel Props:Reference:
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