(7E,9E,11E)-6-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11-trienoic acid

• ChemBase ID: 132875
• Molecular Formular: C30H49N3O9S
• Molecular Mass: 627.78976
• Monoisotopic Mass: 627.31895116
• SMILES: CCCCCCCC/C=C/C=C/C=C/C(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
• Canonical SMILES: CCCCCCCC/C=C/C=C/C=C/C(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
• InChI: InChI=1S/C30H49N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h9-13,16,22-25,34H,2-8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b10-9+,12-11+,16-13+
• InChIKey: AIJDQMYBRDJHHT-FNBQXVLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7E,9E,11E)-6-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11-trienoic acid
• IUPAC Traditional name: (7E,9E,11E)-6-{[2-(4-amino-4-carboxybutanamido)-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-5-hydroxyicosa-7,9,11-trienoic acid
• Synonyms: Leukotriene C3

Database IDs

• CAS Number: 77209-77-9
• MDL Number: MFCD00214089
• PubChem SID: 162227152; 24896355
• PubChem CID: 6303773

CALCULATED PROPERTIES

• Acid pKa: 1.8014473
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -2.5050664
• LogD (pH = 7.4): -5.720363
• Log P: 0.3472505
• Molar Refractivity: 167.3944 cm^3
• Polarizability: 64.523544 Å^3
• Polar Surface Area: 216.35 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 7-16-23-45
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (HPLC)
• Concentration: ~50 μg/mL in methanol: water (7:3) containing 17 mM acetate buffer adjusted to pH 5.4 with NH4OH
• Shipped in: dry ice

DETAILS

Sigma Aldrich - L3776

包装
Packaged under argon.