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(2S,3S,4R,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3R,5R,8S,9S,10S,12S,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-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: 162947463

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Topological Polar Surface Area 357.0
Hydrogen Bond Donor Count 14.0
Heavy Atom Count 75.0
Isotope Atom Count 0.0
Molecular Complexity 1950.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 29.0
Iupac Name (2S,3S,4R,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3R,5R,8S,9S,10S,12S,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-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 0.3
Molecular Formula C53H90O22
Prediction Swissadme 0.0
Inchi Key NODILNFGTFIURN-DWZGVMPASA-N
Fcsp3 0.9622641509433962
Logs -3.047
Rotatable Bond Count 15.0
Logd 2.425
Compound Name (2S,3S,4R,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3R,5R,8S,9S,10S,12S,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-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 1078.59
Formal Charge 0.0
Monoisotopic Mass 1078.59
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1079.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 0.0
Esol -5.755742200000005
Inchi InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+,40-,41+,42+,43-,44-,45-,46+,47-,48+,50-,51+,52-,53+/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](CO8)O)O)O)O)O)O)C
Nring 8.0
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 Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Coreopsis Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Dacrydium Cupressinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Glycine Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Haematococcus Lacustris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Nicotiana Undulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Panax Schinseng (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Passiflora Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Senecio Paludaffinis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Trigonella Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Tripolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients
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