CAY10412

CAT: 0013-GTR19190543-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19190543-01Size:5 mg

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Description

CAY10412

CAS Number

390824-17-6

Field of Research

Pharmacology & Drug Discovery

Smiles

C (OC (CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC) =O) C=1C=CSC1

Molecular Formula

C25H36O2S

Molecular Weight

400.62

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

5Z,8Z,11Z,14Z-Eicosatetraenoic acid, 3-thienylmethyl ester

CAS Number	390824-17-6
PubChem CID	9801139
IUPAC Name	thiophen-3-ylmethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Molecular Formula	C25H36O2S
Molecular Weight	400.6
XLogP	7.8
Topological Polar Surface Area	54.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	17
Heavy Atom Count	28
Formal Charge	0
Complexity	491

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC1=CSC=C1

InChI

InChI=1S/C25H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(26)27-22-24-20-21-28-23-24/h6-7,9-10,12-13,15-16,20-21,23H,2-5,8,11,14,17-19,22H2,1H3/b7-6-,10-9-,13-12-,16-15-

InChIKey

YOPBWSZRYHDZAA-DOFZRALJSA-N

Chemical Structure

2D Structure

CAS: 390824-17-6

CID: 9801139

Formula: C25H36O2S

MW: 400.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	400.6
XLogP3	7.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	17
Exact Mass	400.24360156
Monoisotopic Mass	400.24360156
Topological Polar Surface Area	54.5 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	491
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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CAY10412

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