2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[11-oxo-11-(4-oxobutanoylamino)oxyundecyl]sulfanylacetyl]amino]benzoic acid

C37H40N2O10S — CID 88533059

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[11-oxo-11-(4-oxobutanoylamino)oxyundecyl]sulfanylacetyl]amino]benzoic acid
SMILESO=CCCC(=O)NOC(=O)CCCCCCCCCCSCC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C37H40N2O10S/c40-18-9-10-33(43)39-49-35(45)11-7-5-3-1-2-4-6-8-19-50-23-34(44)38-24-12-15-27(30(20-24)37(46)47)36-28-16-13-25(41)21-31(28)48-32-22-26(42)14-17-29(32)36/h12-18,20-22,41H,1-11,19,23H2,(H,38,44)(H,39,43)(H,46,47)
InChIKeyZGZKBPBVWGSRAH-UHFFFAOYSA-N
MW704.80 g/mol
LogP6.70
Rot. Bonds19

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[11-oxo-11-(4-oxobutanoylamino)oxyundecyl]sulfanylacetyl]amino]benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[11-oxo-11-(4-oxobutanoylamino)oxyundecyl]sulfanylacetyl]amino]benzoic acid (PubChem CID 88533059) has the molecular formula C37H40N2O10S and a molecular weight of 704.80 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[11-oxo-11-(4-oxobutanoylamino)oxyundecyl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[11-oxo-11-(4-oxobutanoylamino)oxyundecyl]sulfanylacetyl]amino]benzoic acid
PubChem CID88533059
Molecular FormulaC37H40N2O10S
Molecular Weight704.80 g/mol
Exact Mass704.24
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[11-oxo-11-(4-oxobutanoylamino)oxyundecyl]sulfanylacetyl]amino]benzoic acid
SMILESO=CCCC(=O)NOC(=O)CCCCCCCCCCSCC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C37H40N2O10S/c40-18-9-10-33(43)39-49-35(45)11-7-5-3-1-2-4-6-8-19-50-23-34(44)38-24-12-15-27(30(20-24)37(46)47)36-28-16-13-25(41)21-31(28)48-32-22-26(42)14-17-29(32)36/h12-18,20-22,41H,1-11,19,23H2,(H,38,44)(H,39,43)(H,46,47)
InChIKeyZGZKBPBVWGSRAH-UHFFFAOYSA-N
XLogP6.70
TPSA189.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.80
LogP ≤ 56.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59125924
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[(2-oxo-12-sulfanyldodecyl)amino]acetyl]amino]benzoic acid
CID 101134465
5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane
CID 143854626
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-(methylamino)-6-oxohexyl]carbamothioylamino]benzoic acid
CID 20719175
2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[[2-[3-oxo-3-(propylamino)propyl]sulfanylacetyl]amino]benzoic acid
CID 11981649
5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162778741
5-hydrazinyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;pentane
CID 143839124
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 174030347
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutylcarbamothioylamino)benzoic acid
CID 88890510
5-[[2-(2-carboxyethylsulfanyl)-2-phenylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89328492
5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane
CID 159137947

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[11-oxo-11-(4-oxobutanoylamino)oxyundecyl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[11-oxo-11-(4-oxobutanoylamino)oxyundecyl]sulfanylacetyl]amino]benzoic acid (CID 88533059) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[11-oxo-11-(4-oxobutanoylamino)oxyundecyl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[11-oxo-11-(4-oxobutanoylamino)oxyundecyl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[11-oxo-11-(4-oxobutanoylamino)oxyundecyl]sulfanylacetyl]amino]benzoic acid is O=CCCC(=O)NOC(=O)CCCCCCCCCCSCC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[11-oxo-11-(4-oxobutanoylamino)oxyundecyl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is ZGZKBPBVWGSRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O10S/c40-18-9-10-33(43)39-49-35(45)11-7-5-3-1-2-4-6-8-19-50-23-34(44)38-24-12-15-27(30(20-24)37(46)47)36-28-16-13-25(41)21-31(28)48-32-22-26(42)14-17-29(32)36/h12-18,20-22,41H,1-11,19,23H2,(H,38,44)(H,39,43)(H,46,47).
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[11-oxo-11-(4-oxobutanoylamino)oxyundecyl]sulfanylacetyl]amino]benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[11-oxo-11-(4-oxobutanoylamino)oxyundecyl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 704.80 g/mol, XLogP of 6.70, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[11-oxo-11-(4-oxobutanoylamino)oxyundecyl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 88533059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).