6-{[2-(4-amino-4-carboxybutanamido)-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

• ChemBase ID: 103378
• Molecular Formular: C28H44N2O8S
• Molecular Mass: 568.72256
• Monoisotopic Mass: 568.28183738
• SMILES: CCCCC/C=C/C/C=C/C=C/C=C/C(SCC(NC(=O)CCC(N)C(=O)O)C(=O)O)C(O)CCCC(=O)O
• Canonical SMILES: CCCCC/C=C/C/C=C/C=C/C=C/C(C(CCCC(=O)O)O)SCC(C(=O)O)NC(=O)CCC(C(=O)O)N
• InChI: InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)
• InChIKey: PYSODLWHFWCFLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[2-(4-amino-4-carboxybutanamido)-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• IUPAC Traditional name: 6-{[2-(4-amino-4-carboxybutanamido)-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• Synonyms: LEUKOTRIENE F4

Database IDs

• CAS Number: 83851-42-7
• PubChem SID: 162090603
• PubChem CID: 6307779

CALCULATED PROPERTIES

• Acid pKa: 1.7728935
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -1.4296012
• LogD (pH = 7.4): -4.8242707
• Log P: 1.1398587
• Molar Refractivity: 155.7075 cm^3
• Polarizability: 59.345997 Å^3
• Polar Surface Area: 187.25 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02151552

Supplied as a solution in ethanol.
Purity: 99%