Prostaglandin Impurity 54

CAT: 1299-RM-P151516-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P151516-01Size:10 mg

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CAS Number

853998-94-4

Synonyms

7- ((1R,2S) -2- ((3S,5S, E) -3-hydroxy-5-methylnon-1-en-1-yl) -5-oxocyclopent-3-en-1-yl) hept-2-enoic acid

Molecular Formula

C22H34O4

Molecular Weight

362.51

Target Alternative Name

Prostaglandin

Chemical Information

7-[2-(3-Hydroxy-5-methylnon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-2-enoic acid

CAS Number	853998-94-4
PubChem CID	72962186
IUPAC Name	7-[2-(3-hydroxy-5-methylnon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-2-enoic acid
Molecular Formula	C22H34O4
Molecular Weight	362.5
XLogP	5.2
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	13
Heavy Atom Count	26
Formal Charge	0
Complexity	518

SMILES

CCCCC(C)CC(C=CC1C=CC(=O)C1CCCCC=CC(=O)O)O

InChI

InChI=1S/C22H34O4/c1-3-4-9-17(2)16-19(23)14-12-18-13-15-21(24)20(18)10-7-5-6-8-11-22(25)26/h8,11-15,17-20,23H,3-7,9-10,16H2,1-2H3,(H,25,26)

InChIKey

CNNBNXXMENIOCQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 853998-94-4

CID: 72962186

Formula: C22H34O4

MW: 362.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	362.5
XLogP3	5.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	13
Exact Mass	362.24570956
Monoisotopic Mass	362.24570956
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	518
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	2
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes