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(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol

PubChem CID: 3009626

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Compound Synonyms (1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol, 1,7-Phenanthrenedimethanol, 1,2,3,4,4a,9,10,10a-octahydro-9-hydroxy-alpha~7~,alpha~7~,1,4a-tetramethyl-, (1R,4aS,9S,10aR)-
Topological Polar Surface Area 60.7
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 448.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
Prediction Hob 1.0
Xlogp 2.9
Molecular Formula C20H30O3
Prediction Swissadme 1.0
Inchi Key FTCCXIDYXDLLRK-QGZVKYPTSA-N
Fcsp3 0.7
Logs -3.659
Rotatable Bond Count 2.0
Logd 2.538
Compound Name (1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
Prediction Hob Swissadme 1.0
Exact Mass 318.219
Formal Charge 0.0
Monoisotopic Mass 318.219
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 318.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -3.7276768782608687
Inchi InChI=1S/C20H30O3/c1-18(2,23)13-6-7-15-14(10-13)16(22)11-17-19(3,12-21)8-5-9-20(15,17)4/h6-7,10,16-17,21-23H,5,8-9,11-12H2,1-4H3/t16-,17-,19-,20+/m0/s1
Smiles C[C@]1(CCC[C@]2([C@H]1C[C@@H](C3=C2C=CC(=C3)C(C)(C)O)O)C)CO
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Amentotaxus Argotaenia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Amomum Krervanh (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Arachniodes Exilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Castanea Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Cressa Cretica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Eria Linearifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Parkia Clappertoniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Pericopsis Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Pinus Banksiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Polypodiodes Niponica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Scutia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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