This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

(2S,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 44256718

Connections displayed (default: 10).
Loading graph...

Compound Synonyms Cyanidin 3,5-diglucoside, LMPK12010113
Topological Polar Surface Area 260.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 43.0
Isotope Atom Count 0.0
Molecular Complexity 899.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (2S,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Molecular Formula C27H31O16+
Prediction Swissadme 0.0
Inchi Key RDFLLVCQYHQOBU-DHXMCCLBSA-O
Fcsp3 0.4444444444444444
Logs -2.69
Rotatable Bond Count 7.0
Logd -0.128
Compound Name (2S,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 611.161
Formal Charge 1.0
Monoisotopic Mass 611.161
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 611.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -1.170528637209305
Inchi InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17?,18?,19-,20-,21+,22?,23?,24?,26-,27-/m1/s1
Smiles C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0