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(2R,3R,4S,5S,6R)-2-[(3R)-1,7-Bis(4-Hydroxyphenyl)Heptan-3-Yl]Oxy-6-[[(2R,3R,4R)-3,4-Dihydroxy-4-(Hydroxymethyl)Oxolan-2-Yl]Oxymethyl]Oxane-3,4,5-Triol

PubChem CID: 21637600

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Compound Synonyms Aceroside VIII, (2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-((3R)-1,7-Bis(4-Hydroxyphenyl)Heptan-3-Yl)Oxy-6-(((2R,3R,4R)-3,4-Dihydroxy-4-(Hydroxymethyl)Oxolan-2-Yl)Oxymethyl)Oxane-3,4,5-Triol, CHEMBL1774773, CHEBI:184017, Aceroside VIII, >=95% (LC/MS-ELSD), (2R,3R,4S,5S,6R)-2-(((R)-1,7-Bis(4-hydroxyphenyl)heptan-3-yl)oxy)-6-((((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)methyl)tetrahydro-2H-pyran-3,4,5-triol
Topological Polar Surface Area 199.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 42.0
Isotope Atom Count 0.0
Molecular Complexity 773.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id n.a.
Iupac Name (2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 1.1
Molecular Formula C30H42O12
Prediction Swissadme 0.0
Inchi Key JLMGCBFIPZDHLZ-GYOMMSMMSA-N
Fcsp3 0.6
Logs -2.91
Rotatable Bond Count 14.0
Logd 1.839
Compound Name (2R,3R,4S,5S,6R)-2-[(3R)-1,7-Bis(4-Hydroxyphenyl)Heptan-3-Yl]Oxy-6-[[(2R,3R,4R)-3,4-Dihydroxy-4-(Hydroxymethyl)Oxolan-2-Yl]Oxymethyl]Oxane-3,4,5-Triol
Prediction Hob Swissadme 0.0
Exact Mass 594.268
Formal Charge 0.0
Monoisotopic Mass 594.268
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 594.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -3.475783371428574
Inchi InChI=1S/C30H42O12/c31-16-30(38)17-40-29(27(30)37)39-15-23-24(34)25(35)26(36)28(42-23)41-22(14-9-19-7-12-21(33)13-8-19)4-2-1-3-18-5-10-20(32)11-6-18/h5-8,10-13,22-29,31-38H,1-4,9,14-17H2/t22-,23-,24-,25+,26-,27+,28-,29-,30-/m1/s1
Smiles C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H](CCCCC3=CC=C(C=C3)O)CCC4=CC=C(C=C4)O)O)O)O)O)(CO)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Alnus Firma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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