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(2R,3R,4S,5R,6S)-2-[(3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,4R,7R,8S,9S,12R)-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-[(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: 45358144

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Compound Synonyms AKOS015965188, AC-20290
Topological Polar Surface Area 366.0
Hydrogen Bond Donor Count 14.0
Heavy Atom Count 74.0
Isotope Atom Count 0.0
Molecular Complexity 1920.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 23.0
Iupac Name (2R,3R,4S,5R,6S)-2-[(3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,4R,7R,8S,9S,12R)-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-[(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 -1.2
Molecular Formula C51H84O23
Prediction Swissadme 0.0
Inchi Key GMCGZPQYTRHQRU-DURCYNTASA-N
Fcsp3 0.9607843137254902
Logs -2.762
Rotatable Bond Count 15.0
Logd 0.427
Compound Name (2R,3R,4S,5R,6S)-2-[(3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,4R,7R,8S,9S,12R)-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-[(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 1064.54
Formal Charge 0.0
Monoisotopic Mass 1064.54
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1065.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 31.0
Total Bond Stereocenter Count 0.0
Esol -4.698302000000005
Inchi InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20?,21-,22+,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?,50+,51?/m1/s1
Smiles C[C@@H]1[C@@H]2[C@@H](CC3[C@@]2(CC[C@@H]4[C@H]3CC=C5C4(CCC(C5)OC6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)OC7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@@H](O8)C)O)O)O)C)C)OC1(CCC(C)CO[C@H]9[C@H](C([C@H]([C@H](O9)CO)O)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Dioscorea Nipponica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Dioscorea Panthaica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Dioscorea Septemloba (Plant) Rel Props:Source_db:cmaup_ingredients
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