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(2S,3R,4S,5R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-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-yl]oxy]oxane-3,4,5-triol

PubChem CID: 6326040

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Topological Polar Surface Area 79.2
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 39.0
Isotope Atom Count 0.0
Molecular Complexity 872.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (2S,3R,4S,5R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-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-yl]oxy]oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 7.8
Molecular Formula C34H58O5
Prediction Swissadme 0.0
Inchi Key CIGIQYRFUVBHMZ-QLCJHUIXSA-N
Fcsp3 0.9411764705882352
Logs -5.667
Rotatable Bond Count 8.0
Logd 5.969
Compound Name (2S,3R,4S,5R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-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-yl]oxy]oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 546.428
Formal Charge 0.0
Monoisotopic Mass 546.428
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 546.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -7.622664600000002
Inchi InChI=1S/C34H58O5/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(39-32-31(37)30(36)29(35)19-38-32)14-16-33(23,5)28(25)15-17-34(26,27)6/h10,20-22,24-32,35-37H,7-9,11-19H2,1-6H3/t21-,22?,24+,25+,26-,27+,28+,29-,30+,31-,32+,33+,34-/m1/s1
Smiles CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C)C)C(C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Abelmoschus Moschatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Lyonia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Momordica Charantia (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 Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Solanum Torvum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Woodwardia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients
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