14-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-14-oxotetradecanoic acid

C18H29NO9S — CID 57289590

IUPAC14-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-14-oxotetradecanoic acid
SMILESO=C(O)CCCCCCCCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C18H29NO9S/c20-15-13-14(29(25,26)27)18(24)19(15)28-17(23)12-10-8-6-4-2-1-3-5-7-9-11-16(21)22/h13,20,24H,1-12H2,(H,21,22)(H,25,26,27)
InChIKeyWSXQHTGNBKSQGR-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.87
Rot. Bonds15

About 14-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-14-oxotetradecanoic acid

14-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-14-oxotetradecanoic acid (PubChem CID 57289590) has the molecular formula C18H29NO9S and a molecular weight of 435.50 g/mol. Its IUPAC name is 14-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-14-oxotetradecanoic acid.

Molecular Properties

Compound Name14-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-14-oxotetradecanoic acid
PubChem CID57289590
Molecular FormulaC18H29NO9S
Molecular Weight435.50 g/mol
Exact Mass435.16
IUPAC Name14-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-14-oxotetradecanoic acid
SMILESO=C(O)CCCCCCCCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C18H29NO9S/c20-15-13-14(29(25,26)27)18(24)19(15)28-17(23)12-10-8-6-4-2-1-3-5-7-9-11-16(21)22/h13,20,24H,1-12H2,(H,21,22)(H,25,26,27)
InChIKeyWSXQHTGNBKSQGR-UHFFFAOYSA-N
XLogP2.87
TPSA163.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53695448
16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
1-Acetyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53936465
CID 54007026
CID 54007026
1-[8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54054887
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
CID 54095183
8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid
CID 54186927
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
(2,5-Dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate
CID 54293186
1-[5-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90750600
(2,5-Dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
2,5-Dihydroxy-1-(4,4,5,5,6,6,7,7,7-nonafluoroheptanoyloxy)pyrrole-3-sulfonic acid
CID 90692071

Frequently Asked Questions

What is the IUPAC name of 14-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-14-oxotetradecanoic acid?
The IUPAC name of 14-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-14-oxotetradecanoic acid (CID 57289590) is 14-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-14-oxotetradecanoic acid.
What is the SMILES notation for 14-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-14-oxotetradecanoic acid?
The canonical SMILES for 14-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-14-oxotetradecanoic acid is O=C(O)CCCCCCCCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 14-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-14-oxotetradecanoic acid?
The InChIKey is WSXQHTGNBKSQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO9S/c20-15-13-14(29(25,26)27)18(24)19(15)28-17(23)12-10-8-6-4-2-1-3-5-7-9-11-16(21)22/h13,20,24H,1-12H2,(H,21,22)(H,25,26,27).
What are the key properties of 14-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-14-oxotetradecanoic acid?
14-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-14-oxotetradecanoic acid has a molecular weight of 435.50 g/mol, XLogP of 2.87, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-14-oxotetradecanoic acid is sourced from PubChem (CID 57289590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).