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(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol

PubChem CID: 23659791

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Topological Polar Surface Area 60.7
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 715.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
Prediction Hob 0.0
Xlogp 7.3
Molecular Formula C29H50O3
Prediction Swissadme 0.0
Inchi Key RYIULEUYHYPAMP-XHHMSFRSSA-N
Fcsp3 0.9310344827586208
Logs -5.254
Rotatable Bond Count 5.0
Logd 5.598
Compound Name (3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
Prediction Hob Swissadme 0.0
Exact Mass 446.376
Formal Charge 0.0
Monoisotopic Mass 446.376
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 446.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 1.0
Esol -6.859739200000001
Inchi InChI=1S/C29H50O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h7,18-19,21-26,30-32H,8-17H2,1-6H3/b20-7-/t19-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1
Smiles C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)\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 Garcinia Cambogia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Hertia Cheirifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Licaria Chrysophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ormosia Hosiei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Ornithoglossum Viride (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Petasites Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Rubia Tetragona (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Sphaeranthus Confertifolius (Plant) Rel Props:Source_db:cmaup_ingredients
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