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(2S,3S,4R,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9S,10R,13S,14R,17R)-10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[(2S)-6-methyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-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-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 162916536

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Topological Polar Surface Area 357.0
Hydrogen Bond Donor Count 14.0
Heavy Atom Count 75.0
Isotope Atom Count 0.0
Molecular Complexity 1930.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 28.0
Iupac Name (2S,3S,4R,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9S,10R,13S,14R,17R)-10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[(2S)-6-methyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-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-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 0.5
Molecular Formula C53H90O22
Prediction Swissadme 0.0
Inchi Key CKKOODSCBNQUMD-JXZAGHGESA-N
Fcsp3 0.9622641509433962
Logs -2.976
Rotatable Bond Count 16.0
Logd 2.322
Compound Name (2S,3S,4R,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9S,10R,13S,14R,17R)-10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[(2S)-6-methyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-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-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1078.59
Formal Charge 0.0
Monoisotopic Mass 1078.59
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1079.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 0.0
Esol -5.765342200000007
Inchi InChI=1S/C53H90O22/c1-24(2)9-8-15-52(7,75-47-43(67)39(63)37(61)30(72-47)22-69-45-41(65)34(58)27(57)21-68-45)26-12-16-50(5)25(26)10-11-32-51(50,6)17-13-31-49(3,4)33(14-18-53(31,32)23-56)73-48-44(40(64)36(60)29(20-55)71-48)74-46-42(66)38(62)35(59)28(19-54)70-46/h9,25-48,54-67H,8,10-23H2,1-7H3/t25-,26+,27+,28+,29+,30-,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,42-,43-,44+,45-,46-,47-,48-,50+,51+,52-,53-/m0/s1
Smiles CC(=CCC[C@@](C)([C@@H]1CC[C@@]2([C@H]1CC[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)CO)C)C)O[C@H]7[C@H]([C@H]([C@@H]([C@@H](O7)CO[C@H]8[C@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)C
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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