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73836-78-9 molecular structure
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(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

ChemBase ID: 128052
Molecular Formular: C25H40N2O6S
Molecular Mass: 496.6599
Monoisotopic Mass: 496.26070801
SMILES and InChIs

SMILES:
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O
Canonical SMILES:
CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)N
InChI:
InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1
InChIKey:
YEESKJGWJFYOOK-IJHYULJSSA-N

Cite this record

CBID:128052 http://www.chembase.cn/molecule-128052.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
IUPAC Traditional name
leukotriene D4
Synonyms
Leukotriene D4
CAS Number
73836-78-9
PubChem SID
162222368
PubChem CID
5280878
CHEMBL
288943
MeSH Name
Leukotriene+D4
Wikipedia Title
Leukotriene_D4

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2901797  H Acceptors
H Donor LogD (pH = 5.5) -0.29961765 
LogD (pH = 7.4) -2.1007082  Log P 0.76293856 
Molar Refractivity 140.4232 cm3 Polarizability 53.268963 Å3
Polar Surface Area 149.95 Å2 Rotatable Bonds 20 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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