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(2R,3S,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(3R,5R,8R,9R,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-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]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

PubChem CID: 162853689

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Topological Polar Surface Area 357.0
Hydrogen Bond Donor Count 14.0
Heavy Atom Count 76.0
Isotope Atom Count 0.0
Molecular Complexity 1960.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 29.0
Iupac Name (2R,3S,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(3R,5R,8R,9R,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-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]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 1.6
Molecular Formula C54H92O22
Prediction Swissadme 0.0
Inchi Key LBDNGHJEJCVDEG-DZAULUGGSA-N
Fcsp3 0.9629629629629628
Logs -0.882
Rotatable Bond Count 16.0
Logd -1.713
Compound Name (2R,3S,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(3R,5R,8R,9R,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-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]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1092.61
Formal Charge 0.0
Monoisotopic Mass 1092.61
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1093.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 0.0
Esol -6.583109600000004
Inchi InChI=1S/C54H92O22/c1-24(2)10-9-16-54(68,23-69-46-41(65)39(63)35(59)28(20-55)71-46)27-13-18-52(7)26(27)11-12-32-51(6)17-15-33(50(4,5)31(51)14-19-53(32,52)8)74-49-45(76-47-42(66)38(62)34(58)25(3)70-47)44(37(61)30(22-57)73-49)75-48-43(67)40(64)36(60)29(21-56)72-48/h10,25-49,55-68H,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-,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]([C@H](O[C@H]2O[C@@H]3CC[C@]4([C@H]5CC[C@H]6[C@@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](CCC=C(C)C)(CO[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)O)C)CO)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)O
Nring 4.0
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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