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3-[[(2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8S,9S,10S,12R,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

PubChem CID: 163026295

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Topological Polar Surface Area 421.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 83.0
Isotope Atom Count 0.0
Molecular Complexity 2240.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 30.0
Iupac Name 3-[[(2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8S,9S,10S,12R,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Prediction Hob 0.0
Xlogp 0.0
Molecular Formula C57H94O26
Prediction Swissadme 0.0
Inchi Key NTYAVUNEPXGZQJ-XIYOSUSCSA-N
Fcsp3 0.9298245614035088
Logs -3.017
Rotatable Bond Count 20.0
Logd 0.769
Compound Name 3-[[(2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8S,9S,10S,12R,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 1194.6
Formal Charge 0.0
Monoisotopic Mass 1194.6
Hydrogen Bond Acceptor Count 26.0
Molecular Weight 1195.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 0.0
Esol -5.924888600000007
Inchi InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(79-50)22-75-35(63)19-34(61)62/h10,25-33,36-52,58-60,64-74H,9,11-23H2,1-8H3,(H,61,62)/t25-,26-,27+,28+,29-,30-,31+,32+,33+,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46+,47-,48+,49+,50+,51+,52+,54-,55+,56-,57+/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)COC(=O)CC(=O)O)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]([C@@H](O8)CO)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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