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(Z,6S)-6-[(3S,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid

PubChem CID: 162964140

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Topological Polar Surface Area 57.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 853.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (Z,6S)-6-[(3S,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
Prediction Hob 1.0
Xlogp 7.9
Molecular Formula C30H48O3
Prediction Swissadme 0.0
Inchi Key UILQHUKSFUOOLH-ZTNMOOMISA-N
Fcsp3 0.8333333333333334
Logs -4.168
Rotatable Bond Count 5.0
Logd 5.044
Compound Name (Z,6S)-6-[(3S,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
Prediction Hob Swissadme 0.0
Exact Mass 456.36
Formal Charge 0.0
Monoisotopic Mass 456.36
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 456.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 1.0
Esol -7.318608200000002
Inchi InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,22+,24-,25-,28+,29-,30+/m0/s1
Smiles C[C@@H](CC/C=C(/C)\C(=O)O)[C@@H]1CC[C@]2([C@]1(CC[C@@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
Nring 4.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Anodendron Affine (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cedrela Salvadorensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Clusia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Davallia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Garcinia Cambogia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Hertia Cheirifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Licaria Chrysophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Ormosia Hosiei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Ornithoglossum Viride (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Petasites Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Rubia Tetragona (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Sphaeranthus Confertifolius (Plant) Rel Props:Source_db:cmaup_ingredients
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