2-(1-carboxy-1-hydroxyicosyl)sulfanyl-2-hydroxyhenicosanoic acid

C42H82O6S — CID 150152845

IUPAC2-(1-carboxy-1-hydroxyicosyl)sulfanyl-2-hydroxyhenicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(O)(SC(O)(CCCCCCCCCCCCCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C42H82O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(47,39(43)44)49-42(48,40(45)46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47-48H,3-38H2,1-2H3,(H,43,44)(H,45,46)
InChIKeyFFPOYTXYUONIDJ-UHFFFAOYSA-N
MW715.18 g/mol
LogP13.35
Rot. Bonds40

About 2-(1-carboxy-1-hydroxyicosyl)sulfanyl-2-hydroxyhenicosanoic acid

2-(1-carboxy-1-hydroxyicosyl)sulfanyl-2-hydroxyhenicosanoic acid (PubChem CID 150152845) has the molecular formula C42H82O6S and a molecular weight of 715.18 g/mol. Its IUPAC name is 2-(1-carboxy-1-hydroxyicosyl)sulfanyl-2-hydroxyhenicosanoic acid.

Molecular Properties

Compound Name2-(1-carboxy-1-hydroxyicosyl)sulfanyl-2-hydroxyhenicosanoic acid
PubChem CID150152845
Molecular FormulaC42H82O6S
Molecular Weight715.18 g/mol
Exact Mass714.58
IUPAC Name2-(1-carboxy-1-hydroxyicosyl)sulfanyl-2-hydroxyhenicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(O)(SC(O)(CCCCCCCCCCCCCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C42H82O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(47,39(43)44)49-42(48,40(45)46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47-48H,3-38H2,1-2H3,(H,43,44)(H,45,46)
InChIKeyFFPOYTXYUONIDJ-UHFFFAOYSA-N
XLogP13.35
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.18
LogP ≤ 513.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxy-1-hydroxyicosyl)sulfanyl-2-hydroxyhenicosanoic acid?
The IUPAC name of 2-(1-carboxy-1-hydroxyicosyl)sulfanyl-2-hydroxyhenicosanoic acid (CID 150152845) is 2-(1-carboxy-1-hydroxyicosyl)sulfanyl-2-hydroxyhenicosanoic acid.
What is the SMILES notation for 2-(1-carboxy-1-hydroxyicosyl)sulfanyl-2-hydroxyhenicosanoic acid?
The canonical SMILES for 2-(1-carboxy-1-hydroxyicosyl)sulfanyl-2-hydroxyhenicosanoic acid is CCCCCCCCCCCCCCCCCCCC(O)(SC(O)(CCCCCCCCCCCCCCCCCCC)C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-carboxy-1-hydroxyicosyl)sulfanyl-2-hydroxyhenicosanoic acid?
The InChIKey is FFPOYTXYUONIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(47,39(43)44)49-42(48,40(45)46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47-48H,3-38H2,1-2H3,(H,43,44)(H,45,46).
What are the key properties of 2-(1-carboxy-1-hydroxyicosyl)sulfanyl-2-hydroxyhenicosanoic acid?
2-(1-carboxy-1-hydroxyicosyl)sulfanyl-2-hydroxyhenicosanoic acid has a molecular weight of 715.18 g/mol, XLogP of 13.35, 40 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxy-1-hydroxyicosyl)sulfanyl-2-hydroxyhenicosanoic acid is sourced from PubChem (CID 150152845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).