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(2S,3S,4R,5R,6S)-2-[[(2S,3R,4R,5S,6R)-6-[(2S)-2-[(3S,5R,8S,9S,10S,12S,13S,14S,17R)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

PubChem CID: 162974548

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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 30.0
Iupac Name (2S,3S,4R,5R,6S)-2-[[(2S,3R,4R,5S,6R)-6-[(2S)-2-[(3S,5R,8S,9S,10S,12S,13S,14S,17R)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 0.4
Molecular Formula C53H90O22
Prediction Swissadme 0.0
Inchi Key WIAADPBOLHIACB-CYRCDOESSA-N
Fcsp3 0.9622641509433962
Logs -4.133
Rotatable Bond Count 15.0
Logd 2.561
Compound Name (2S,3S,4R,5R,6S)-2-[[(2S,3R,4R,5S,6R)-6-[(2S)-2-[(3S,5R,8S,9S,10S,12S,13S,14S,17R)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-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 30.0
Total Bond Stereocenter Count 0.0
Esol -5.780942200000005
Inchi InChI=1S/C53H90O22/c1-22(2)10-9-15-53(8,75-48-44(67)40(63)37(60)31(72-48)21-68-46-42(65)38(61)34(57)23(3)69-46)26-14-17-52(7)33(26)28(56)18-27-24-11-12-32(50(4,5)25(24)13-16-51(27,52)6)73-49-45(41(64)36(59)30(20-55)71-49)74-47-43(66)39(62)35(58)29(19-54)70-47/h10,23-49,54-67H,9,11-21H2,1-8H3/t23-,24+,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-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)O[C@@](C)(CCC=C(C)C)[C@@H]3CC[C@]4([C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H]6[C@H]5CC[C@@H](C6(C)C)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)C)O)C)O)O)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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