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Leukotriene D4-d5

CAT: 0024-sc-221847ASize: 50 µgDry Ice: NoHazardous: No
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CAT#:0024-sc-221847ASize:50 µg
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CAS Number
1240398-17-7

Chemical Information

Leukotriene D4-d5
CAS Number1240398-17-7
PubChem CID126456002
IUPAC Name(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-19,19,20,20,20-pentadeuterio-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Molecular FormulaC25H40N2O6S
Molecular Weight501.7
XLogP1.4
Topological Polar Surface Area175
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count20
Heavy Atom Count34
Formal Charge0
Complexity706
SMILES
[2H]C([2H])([2H])C([2H])([2H])CCC/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/i1D3,2D2
InChIKey
YEESKJGWJFYOOK-HXHZKDJLSA-N
Chemical Structure
2D Structure
2D structure of Leukotriene D4-d5
CAS: 1240398-17-7
CID: 126456002
Formula: C25H40N2O6S
MW: 501.7
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight501.7
XLogP31.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count20
Exact Mass501.29209190
Monoisotopic Mass501.29209190
Topological Polar Surface Area175 Ų
Heavy Atom Count34
Formal Charge0
Complexity706
Isotope Atom Count5
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes