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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Zinc25725318

Molecular Formula

C₂₅H₄₀N₂O₆S

Molecular Weight

496.7 g/mol

InChI Key

YEESKJGWJFYOOK-GKWRKXFUSA-N

1 2D Structure

Leukotriene D4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5S,6R,7E,9E,11Z,14E)-6-[(2S)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

2.1.2 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-/m1/s1

2.1.3 InChI Key

YEESKJGWJFYOOK-GKWRKXFUSA-N

2.1.4 Canonical SMILES

CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N

2.1.5 Isomeric 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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Zinc25725318

2.3 Create Date

2007-07-16

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₄₀N₂O₆S
Molecular Weight	496.7 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	20
Exact Mass	496.26070817 g/mol
Monoisotopic Mass	496.26070817 g/mol
Topological Polar Surface Area	175 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	706
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1