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(2S,3R,4S,5S,6R)-2-[(E,2S)-6-hydroperoxy-6-methyl-2-[(3S,5S,6S,8R,9R,10R,12R,13S,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 162898582

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Topological Polar Surface Area 190.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 47.0
Isotope Atom Count 0.0
Molecular Complexity 1160.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 16.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(E,2S)-6-hydroperoxy-6-methyl-2-[(3S,5S,6S,8R,9R,10R,12R,13S,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 2.7
Molecular Formula C36H62O11
Prediction Swissadme 0.0
Inchi Key JFTBERIHMIFXML-AFHVXXMLSA-N
Fcsp3 0.9444444444444444
Logs -3.52
Rotatable Bond Count 8.0
Logd 3.244
Compound Name (2S,3R,4S,5S,6R)-2-[(E,2S)-6-hydroperoxy-6-methyl-2-[(3S,5S,6S,8R,9R,10R,12R,13S,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 670.429
Formal Charge 0.0
Monoisotopic Mass 670.429
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 670.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 16.0
Total Bond Stereocenter Count 1.0
Esol -5.153562200000003
Inchi InChI=1S/C36H62O11/c1-31(2,47-44)12-9-13-36(8,46-30-28(43)27(42)26(41)22(18-37)45-30)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(40)32(3,4)29(33)21(39)17-35(23,34)7/h9,12,19-30,37-44H,10-11,13-18H2,1-8H3/b12-9+/t19-,20+,21-,22+,23+,24-,25+,26+,27-,28+,29+,30-,33+,34+,35+,36-/m0/s1
Smiles C[C@]12CC[C@@H](C([C@H]1[C@H](C[C@@]3([C@@H]2C[C@H]([C@@H]4[C@]3(CC[C@@H]4[C@](C)(C/C=C/C(C)(C)OO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)(C)C)O
Nring 5.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Alstonia Muelleriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Cina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Coreopsis Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Dacrydium Cupressinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Glycine Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Haematococcus Lacustris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Nicotiana Undulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Panax Schinseng (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Passiflora Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Senecio Paludaffinis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Trigonella Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Tripolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients
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