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

PubChem CID: 162891102

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Topological Polar Surface Area 363.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 78.0
Isotope Atom Count 0.0
Molecular Complexity 2060.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 29.0
Iupac Name [(2S,3R,4S,5R,6R)-6-[[(3R,5R,8R,9R,10S,12R,13R,14S,17R)-17-[(2S)-2-[(2R,3S,4S,5S,6S)-6-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
Prediction Hob 0.0
Xlogp 0.9
Molecular Formula C55H92O23
Prediction Swissadme 0.0
Inchi Key YLMBQJRKOKVUCP-LQVOLHEWSA-N
Fcsp3 0.9454545454545454
Logs -2.918
Rotatable Bond Count 18.0
Logd 2.514
Compound Name [(2S,3R,4S,5R,6R)-6-[[(3R,5R,8R,9R,10S,12R,13R,14S,17R)-17-[(2S)-2-[(2R,3S,4S,5S,6S)-6-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
Prediction Hob Swissadme 0.0
Exact Mass 1120.6
Formal Charge 0.0
Monoisotopic Mass 1120.6
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1121.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 0.0
Esol -6.177471600000004
Inchi InChI=1S/C55H92O23/c1-24(2)11-10-15-55(9,78-49-45(69)41(65)38(62)31(74-49)23-71-47-43(67)37(61)29(21-57)72-47)26-12-17-54(8)35(26)27(59)19-33-52(6)16-14-34(51(4,5)32(52)13-18-53(33,54)7)76-50-46(42(66)39(63)30(75-50)22-70-25(3)58)77-48-44(68)40(64)36(60)28(20-56)73-48/h11,26-50,56-57,59-69H,10,12-23H2,1-9H3/t26-,27-,28+,29-,30+,31+,32+,33-,34-,35+,36-,37+,38-,39+,40-,41+,42+,43+,44-,45+,46-,47+,48-,49-,50+,52-,53-,54+,55+/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)COC(=O)C)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)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 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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