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[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

PubChem CID: 6325098

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Prediction Swissadme 0.0
Topological Polar Surface Area 373.0
Hydrogen Bond Donor Count 8.0
Inchi Key ZYXYLRAAHSMUQG-OPHJVDMYSA-N
Fcsp3 0.6666666666666666
Rotatable Bond Count 17.0
Heavy Atom Count 60.0
Compound Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 892.177
Formal Charge 0.0
Monoisotopic Mass 892.177
Isotope Atom Count 0.0
Molecular Complexity 1790.0
Hydrogen Bond Acceptor Count 24.0
Molecular Weight 892.9
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 18.0
Iupac Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Total Atom Stereocenter Count 18.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -2.048732000000003
Inchi InChI=1S/C36H44O22S2/c1-59-35(47)52-6-11-3-15(38)21-13(8-50-31(19(11)21)57-33-27(43)25(41)23(39)17(5-37)55-33)29(45)49-10-18-24(40)26(42)28(44)34(56-18)58-32-20-12(7-53-36(48)60-2)4-16-22(20)14(9-51-32)30(46)54-16/h3-4,8-9,15-28,31-34,37-44H,5-7,10H2,1-2H3/t15-,16-,17+,18+,19+,20+,21-,22-,23+,24+,25-,26-,27+,28+,31-,32-,33-,34-/m0/s1
Smiles CSC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@H]4[C@H]5[C@@H]6[C@H](C=C5COC(=O)SC)OC(=O)C6=CO4)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
Xlogp -3.5
Defined Bond Stereocenter Count 0.0
Molecular Formula C36H44O22S2

  • 1. Outgoing r'ship FOUND_IN to/from Paederia Scandens (Plant) Rel Props:Source_db:cmaup_ingredients
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