[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C41H44O23 — CID 163040283

IUPAC[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C41H44O23/c1-14-35(62-26(49)7-3-15-2-5-18(43)20(45)8-15)32(54)34(56)39(58-14)64-38-28(50)23(48)13-57-41(38)63-37-30(52)27-22(47)10-17(59-40-33(55)31(53)29(51)25(12-42)61-40)11-24(27)60-36(37)16-4-6-19(44)21(46)9-16/h2-11,14,23,25,28-29,31-35,38-48,50-51,53-56H,12-13H2,1H3/t14-,23-,25+,28-,29+,31-,32-,33+,34+,35-,38+,39-,40+,41-/m0/s1
InChIKeyBHZKXYVGAILXRA-VSLVQCDJSA-N
MW904.78 g/mol
LogP-1.90
Rot. Bonds11

About [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 163040283) has the molecular formula C41H44O23 and a molecular weight of 904.78 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID163040283
Molecular FormulaC41H44O23
Molecular Weight904.78 g/mol
Exact Mass904.23
IUPAC Name[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C41H44O23/c1-14-35(62-26(49)7-3-15-2-5-18(43)20(45)8-15)32(54)34(56)39(58-14)64-38-28(50)23(48)13-57-41(38)63-37-30(52)27-22(47)10-17(59-40-33(55)31(53)29(51)25(12-42)61-40)11-24(27)60-36(37)16-4-6-19(44)21(46)9-16/h2-11,14,23,25,28-29,31-35,38-48,50-51,53-56H,12-13H2,1H3/t14-,23-,25+,28-,29+,31-,32-,33+,34+,35-,38+,39-,40+,41-/m0/s1
InChIKeyBHZKXYVGAILXRA-VSLVQCDJSA-N
XLogP-1.90
TPSA374.88 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.78
LogP ≤ 5-1.90
H-Bond Donors ≤ 513
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,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[2-[2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 74978184
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163092417
[2-[2-[7-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 131751307
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 163046348
7-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163076199
3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162961590
[(2S,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
CID 101497837
[2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 131753148
[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 74978240
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162960526
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 10327769
[(2S,3R,4R,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 163052304

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 163040283) is [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is BHZKXYVGAILXRA-VSLVQCDJSA-N. The full InChI is InChI=1S/C41H44O23/c1-14-35(62-26(49)7-3-15-2-5-18(43)20(45)8-15)32(54)34(56)39(58-14)64-38-28(50)23(48)13-57-41(38)63-37-30(52)27-22(47)10-17(59-40-33(55)31(53)29(51)25(12-42)61-40)11-24(27)60-36(37)16-4-6-19(44)21(46)9-16/h2-11,14,23,25,28-29,31-35,38-48,50-51,53-56H,12-13H2,1H3/t14-,23-,25+,28-,29+,31-,32-,33+,34+,35-,38+,39-,40+,41-/m0/s1.
What are the key properties of [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 904.78 g/mol, XLogP of -1.90, 11 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163040283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).