[(2S,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C42H48O23 — CID 163166918

IUPAC[(2S,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@@H](OC2=Cc3c(cc(O)cc3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC2c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C42H48O23/c43-13-26-30(50)33(53)36(56)40(62-26)60-24-11-19(46)10-23-20(24)12-25(38(59-23)17-4-7-21(47)22(48)9-17)61-42-39(65-41-37(57)34(54)31(51)27(14-44)63-41)35(55)32(52)28(64-42)15-58-29(49)8-3-16-1-5-18(45)6-2-16/h1-12,26-28,30-48,50-57H,13-15H2/b8-3+/t26-,27+,28-,30+,31+,32+,33-,34-,35+,36+,37+,38?,39+,40+,41-,42+/m0/s1
InChIKeyTVSLCQPNZQVYNZ-KNRXWEQDSA-N
MW920.82 g/mol
LogP-2.93
Rot. Bonds13

About [(2S,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2S,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163166918) has the molecular formula C42H48O23 and a molecular weight of 920.82 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID163166918
Molecular FormulaC42H48O23
Molecular Weight920.82 g/mol
Exact Mass920.26
IUPAC Name[(2S,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@@H](OC2=Cc3c(cc(O)cc3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC2c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C42H48O23/c43-13-26-30(50)33(53)36(56)40(62-26)60-24-11-19(46)10-23-20(24)12-25(38(59-23)17-4-7-21(47)22(48)9-17)61-42-39(65-41-37(57)34(54)31(51)27(14-44)63-41)35(55)32(52)28(64-42)15-58-29(49)8-3-16-1-5-18(45)6-2-16/h1-12,26-28,30-48,50-57H,13-15H2/b8-3+/t26-,27+,28-,30+,31+,32+,33-,34-,35+,36+,37+,38?,39+,40+,41-,42+/m0/s1
InChIKeyTVSLCQPNZQVYNZ-KNRXWEQDSA-N
XLogP-2.93
TPSA374.13 Ų
H-Bond Donors14
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.82
LogP ≤ 5-2.93
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163158264
[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163143723
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-[4-hydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 163164130
[6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 163123897
[(2R,3S,4S,5S,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 163156860
[6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 163124599
[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163127368
[(2R,3S,4S,5S,6S)-6-[5-[5-[(2S,3S,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163134433
[(2R,3S,4S,5R,6S)-6-[[2-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163169021
[(2R,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 162917620
[(2R,3S,4S,5S,6S)-5-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163159954
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163164744

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2S,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 163166918) is [(2S,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@@H](OC2=Cc3c(cc(O)cc3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC2c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is TVSLCQPNZQVYNZ-KNRXWEQDSA-N. The full InChI is InChI=1S/C42H48O23/c43-13-26-30(50)33(53)36(56)40(62-26)60-24-11-19(46)10-23-20(24)12-25(38(59-23)17-4-7-21(47)22(48)9-17)61-42-39(65-41-37(57)34(54)31(51)27(14-44)63-41)35(55)32(52)28(64-42)15-58-29(49)8-3-16-1-5-18(45)6-2-16/h1-12,26-28,30-48,50-57H,13-15H2/b8-3+/t26-,27+,28-,30+,31+,32+,33-,34-,35+,36+,37+,38?,39+,40+,41-,42+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
[(2S,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 920.82 g/mol, XLogP of -2.93, 13 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163166918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).