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

PubChem CID: 162890142

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Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 634.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (3R,8S,9S,10R,13R,14R,16R)-16-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Prediction Hob 1.0
Xlogp 9.5
Molecular Formula C29H50O
Prediction Swissadme 0.0
Inchi Key SXXCAAVOWOSERF-KZTUFGNRSA-N
Fcsp3 0.9310344827586208
Logs -7.106
Rotatable Bond Count 6.0
Logd 6.962
Compound Name (3R,8S,9S,10R,13R,14R,16R)-16-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Prediction Hob Swissadme 0.0
Exact Mass 414.386
Formal Charge 0.0
Monoisotopic Mass 414.386
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 414.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -8.0128516
Inchi InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)22-16-27-25-11-10-23-17-24(30)12-15-29(23,6)26(25)13-14-28(27,5)18-22/h10,19-22,24-27,30H,7-9,11-18H2,1-6H3/t20-,21-,22-,24-,25-,26+,27-,28-,29+/m1/s1
Smiles CC[C@H](CC[C@@H](C)[C@@H]1C[C@@H]2[C@@H]3CC=C4C[C@@H](CC[C@@]4([C@H]3CC[C@@]2(C1)C)C)O)C(C)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Holosericea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aesculus Turbinata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Alnus Alnobetula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Argyreia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Artocarpus Styracifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dioscorea Spongiosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Dorstenia Mannii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Dracaena Cinnabari (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Forsythia Giraldiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Francoeuria Undulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Krameria Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Pleione Bulbocodioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Scutellaria Galericulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Vernonia Profuga (Plant) Rel Props:Source_db:cmaup_ingredients
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