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(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[[(3S,5R,8R,9S,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]cyclohexane-1,2,3-triol

PubChem CID: 163099481

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Topological Polar Surface Area 120.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 44.0
Isotope Atom Count 0.0
Molecular Complexity 1080.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 15.0
Iupac Name (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[[(3S,5R,8R,9S,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]cyclohexane-1,2,3-triol
Prediction Hob 0.0
Xlogp 5.9
Molecular Formula C37H64O7
Prediction Swissadme 0.0
Inchi Key RELVCPJYUHWIGC-HCYQRDRGSA-N
Fcsp3 1.0
Logs -4.553
Rotatable Bond Count 4.0
Logd 4.598
Compound Name (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[[(3S,5R,8R,9S,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]cyclohexane-1,2,3-triol
Prediction Hob Swissadme 0.0
Exact Mass 620.465
Formal Charge 0.0
Monoisotopic Mass 620.465
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 620.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 0.0
Esol -7.130054400000004
Inchi InChI=1S/C37H64O7/c1-32(2)13-9-14-37(8,44-32)22-10-16-36(7)28(22)23(39)19-26-34(5)15-12-27(33(3,4)25(34)11-17-35(26,36)6)43-24-18-21(20-38)29(40)31(42)30(24)41/h21-31,38-42H,9-20H2,1-8H3/t21-,22+,23-,24-,25+,26+,27+,28+,29-,30+,31+,34+,35-,36-,37-/m1/s1
Smiles C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@@H]6C[C@@H]([C@H]([C@@H]([C@H]6O)O)O)CO)C)C)O)C
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 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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