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2,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(1,2,5-trihydroxy-5-methylhexyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

PubChem CID: 5316998

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Topological Polar Surface Area 218.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 44.0
Isotope Atom Count 0.0
Molecular Complexity 1110.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 2,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(1,2,5-trihydroxy-5-methylhexyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Prediction Hob 0.0
Xlogp -1.3
Molecular Formula C32H52O12
Prediction Swissadme 0.0
Inchi Key URJMWFNPCOONII-CNXAWSBNSA-N
Fcsp3 0.90625
Logs -2.094
Rotatable Bond Count 8.0
Logd -0.134
Compound Name 2,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(1,2,5-trihydroxy-5-methylhexyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Prediction Hob Swissadme 0.0
Exact Mass 628.346
Formal Charge 0.0
Monoisotopic Mass 628.346
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 628.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 0.0
Esol -2.3786872000000048
Inchi InChI=1S/C32H52O12/c1-29(2,41)8-7-19(34)24(37)16-6-10-32(42)17-11-20(35)18-12-22(43-28-27(40)26(39)25(38)23(14-33)44-28)21(36)13-30(18,3)15(17)5-9-31(16,32)4/h11,15-16,18-19,21-28,33-34,36-42H,5-10,12-14H2,1-4H3/t15?,16?,18?,19?,21?,22?,23-,24?,25-,26+,27-,28-,30?,31?,32?/m1/s1
Smiles CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C1(CCC2C(C(CCC(C)(C)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achyranthes Aspera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Achyranthes Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Ajuga Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Dacrycarpus Imbricatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Lemmaphyllum Microphyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Lepisorus Thunbergianus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Matteuccia Struthiopteris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Osmunda Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Rhaponticum Uniflorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Trillium Tschonoskii (Plant) Rel Props:Source_db:cmaup_ingredients
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