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[(2R,3R,4S,5R,6R)-3-hydroxy-6-[[(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-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]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate

PubChem CID: 21579916

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Prediction Swissadme 0.0
Topological Polar Surface Area 343.0
Hydrogen Bond Donor Count 12.0
Inchi Key COEHGCNHDOMMQQ-FMOXJPEISA-N
Fcsp3 0.9454545454545454
Rotatable Bond Count 17.0
Heavy Atom Count 77.0
Compound Name [(2R,3R,4S,5R,6R)-3-hydroxy-6-[[(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-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]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
Prediction Hob Swissadme 0.0
Exact Mass 1104.61
Formal Charge 0.0
Monoisotopic Mass 1104.61
Isotope Atom Count 0.0
Molecular Complexity 2030.0
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1105.3
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 28.0
Iupac Name [(2R,3R,4S,5R,6R)-3-hydroxy-6-[[(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-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]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -6.641977800000004
Inchi InChI=1S/C55H92O22/c1-25(2)11-10-17-55(68,24-71-48-43(66)41(64)38(61)31(21-56)73-48)29-14-19-53(8)28(29)12-13-34-52(7)18-16-35(51(5,6)33(52)15-20-54(34,53)9)75-50-46(77-49-44(67)40(63)36(59)26(3)72-49)45(39(62)32(74-50)23-69-27(4)57)76-47-42(65)37(60)30(58)22-70-47/h11,26,28-50,56,58-68H,10,12-24H2,1-9H3/t26-,28+,29-,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40+,41-,42+,43+,44+,45-,46+,47-,48+,49-,50-,52-,53+,54+,55+/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)COC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O
Xlogp 1.7
Defined Bond Stereocenter Count 0.0
Molecular Formula C55H92O22

  • 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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