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(2S,3R,4R,5R,6S)-2-[[(2R,3R,4R,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10S,12R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 162854140

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Topological Polar Surface Area 456.0
Hydrogen Bond Donor Count 18.0
Heavy Atom Count 88.0
Isotope Atom Count 0.0
Molecular Complexity 2320.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 35.0
Iupac Name (2S,3R,4R,5R,6S)-2-[[(2R,3R,4R,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10S,12R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -1.3
Molecular Formula C60H102O28
Prediction Swissadme 0.0
Inchi Key LDIAQNKCRRXZCD-WWQLTKNNSA-N
Fcsp3 0.9666666666666668
Logs -2.507
Rotatable Bond Count 19.0
Logd 1.079
Compound Name (2S,3R,4R,5R,6S)-2-[[(2R,3R,4R,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10S,12R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1270.66
Formal Charge 0.0
Monoisotopic Mass 1270.66
Hydrogen Bond Acceptor Count 28.0
Molecular Weight 1271.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 35.0
Total Bond Stereocenter Count 0.0
Esol -5.637377600000008
Inchi InChI=1S/C60H102O28/c1-24(2)10-9-14-60(8,88-53-48(78)43(73)40(70)31(84-53)23-79-51-46(76)41(71)36(66)27(19-61)80-51)25-11-16-59(7)35(25)26(65)18-33-57(5)15-13-34(56(3,4)32(57)12-17-58(33,59)6)85-54-49(44(74)38(68)29(21-63)82-54)87-55-50(45(75)39(69)30(22-64)83-55)86-52-47(77)42(72)37(67)28(20-62)81-52/h10,25-55,61-78H,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+,54+,55+,57-,58-,59+,60+/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@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@H](O8)CO[C@@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)CO)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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