5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C46H61NO15S — CID 161382906

IUPAC5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC(=S)Cc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C46H61NO15S/c1-2-53-14-15-55-18-19-57-22-23-59-26-27-61-29-28-60-25-24-58-21-20-56-17-16-54-13-11-44(50)47-12-3-4-37(63)30-34-5-8-38(41(31-34)46(51)52)45-39-9-6-35(48)32-42(39)62-43-33-36(49)7-10-40(43)45/h5-10,31-33,48H,2-4,11-30H2,1H3,(H,47,50)(H,51,52)
InChIKeyQMYXYTKJFOTIDO-UHFFFAOYSA-N
MW900.05 g/mol
LogP5.34
Rot. Bonds36

About 5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 161382906) has the molecular formula C46H61NO15S and a molecular weight of 900.05 g/mol. Its IUPAC name is 5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID161382906
Molecular FormulaC46H61NO15S
Molecular Weight900.05 g/mol
Exact Mass899.38
IUPAC Name5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC(=S)Cc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C46H61NO15S/c1-2-53-14-15-55-18-19-57-22-23-59-26-27-61-29-28-60-25-24-58-21-20-56-17-16-54-13-11-44(50)47-12-3-4-37(63)30-34-5-8-38(41(31-34)46(51)52)45-39-9-6-35(48)32-42(39)62-43-33-36(49)7-10-40(43)45/h5-10,31-33,48H,2-4,11-30H2,1H3,(H,47,50)(H,51,52)
InChIKeyQMYXYTKJFOTIDO-UHFFFAOYSA-N
XLogP5.34
TPSA199.91 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.05
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Related Compounds

5-[4-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 159496593
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid
CID 58446078
5-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 161167056
4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane
CID 142932763
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-(methylamino)-6-oxohexyl]carbamothioylamino]benzoic acid
CID 20719175
5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58362055
5-[2-[2-[3-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 153290906
5-(7-azido-3-sulfanylideneheptyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 145051648
5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162778741
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid
CID 170197478
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid
CID 122403560

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 161382906) is 5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC(=S)Cc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is QMYXYTKJFOTIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61NO15S/c1-2-53-14-15-55-18-19-57-22-23-59-26-27-61-29-28-60-25-24-58-21-20-56-17-16-54-13-11-44(50)47-12-3-4-37(63)30-34-5-8-38(41(31-34)46(51)52)45-39-9-6-35(48)32-42(39)62-43-33-36(49)7-10-40(43)45/h5-10,31-33,48H,2-4,11-30H2,1H3,(H,47,50)(H,51,52).
What are the key properties of 5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 900.05 g/mol, XLogP of 5.34, 36 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 161382906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).