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(2R,3S,4S,5S,6S)-2-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10S,12S,13R,14S,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 162990149

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Topological Polar Surface Area 416.0
Hydrogen Bond Donor Count 16.0
Heavy Atom Count 84.0
Isotope Atom Count 0.0
Molecular Complexity 2210.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 33.0
Iupac Name (2R,3S,4S,5S,6S)-2-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10S,12S,13R,14S,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -0.6
Molecular Formula C58H98O26
Prediction Swissadme 0.0
Inchi Key UEBIBJSWHIZNCA-HOHIRHQZSA-N
Fcsp3 0.9655172413793104
Logs -2.899
Rotatable Bond Count 18.0
Logd 2.24
Compound Name (2R,3S,4S,5S,6S)-2-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10S,12S,13R,14S,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1210.63
Formal Charge 0.0
Monoisotopic Mass 1210.63
Hydrogen Bond Acceptor Count 26.0
Molecular Weight 1211.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 33.0
Total Bond Stereocenter Count 0.0
Esol -5.759455200000007
Inchi InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-51-46(74)42(70)39(67)31(80-51)23-76-52-47(40(68)30(21-61)78-52)82-49-44(72)36(64)27(63)22-75-49)25-11-16-57(7)35(25)26(62)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)81-53-48(43(71)38(66)29(20-60)79-53)83-50-45(73)41(69)37(65)28(19-59)77-50/h10,25-53,59-74H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36+,37-,38+,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,49+,50-,51+,52+,53+,55-,56-,57+,58+/m1/s1
Smiles CC(=CCC[C@@](C)([C@@H]1CC[C@]2([C@@H]1[C@H](C[C@H]3[C@]2(CC[C@@H]4[C@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@H]([C@@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@@H](O7)CO[C@@H]8[C@@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@H]([C@H]([C@H](CO9)O)O)O)O)O)O)C
Nring 9.0
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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