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(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

PubChem CID: 102165750

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Topological Polar Surface Area 337.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 75.0
Isotope Atom Count 0.0
Molecular Complexity 1960.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 30.0
Iupac Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 1.8
Molecular Formula C54H92O21
Prediction Swissadme 0.0
Inchi Key ICXYYVWLKDQWIN-CJASXBHFSA-N
Fcsp3 0.9629629629629628
Logs -2.921
Rotatable Bond Count 14.0
Logd 2.638
Compound Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1076.61
Formal Charge 0.0
Monoisotopic Mass 1076.61
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1077.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 0.0
Esol -6.741915800000005
Inchi InChI=1S/C54H92O21/c1-23(2)12-11-16-54(10,75-49-45(74-47-42(66)39(63)35(59)25(4)69-47)44(37(61)29(22-56)71-49)73-46-41(65)38(62)34(58)24(3)68-46)26-13-18-53(9)33(26)27(57)20-31-51(7)17-15-32(50(5,6)30(51)14-19-52(31,53)8)72-48-43(67)40(64)36(60)28(21-55)70-48/h12,24-49,55-67H,11,13-22H2,1-10H3/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-,49-,51-,52+,53+,54-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@@](C)(CCC=C(C)C)[C@H]4CC[C@@]5([C@@H]4[C@@H](C[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O)C)CO)O)O)O)O
Nring 8.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients
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