Dehydroxymethylepoxyquinomicin

CAT: 1596-AR-B06303-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-B06303-02Size:25 Units

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CAS Number

287194-40-5

Molecular Formula

C13H11NO5

Molecular Weight

261.23

API Name

Benzamide

Chemical Information

Dehydroxymethylepoxyquinomicin

an NF-kappaB inhibitor; structure in first source

CAS Number	287194-40-5
PubChem CID	9881652
IUPAC Name	2-hydroxy-N-[(1S,2S,6S)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide
Molecular Formula	C13H11NO5
Molecular Weight	261.23
XLogP	0
Topological Polar Surface Area	99.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	19
Formal Charge	0
Complexity	446

SMILES

C1=CC=C(C(=C1)C(=O)NC2=CC(=O)[C@@H]3[C@H]([C@H]2O)O3)O

InChI

InChI=1S/C13H11NO5/c15-8-4-2-1-3-6(8)13(18)14-7-5-9(16)11-12(19-11)10(7)17/h1-5,10-12,15,17H,(H,14,18)/t10-,11+,12-/m0/s1

InChIKey

IUOMATKBBPCLFR-TUAOUCFPSA-N

Chemical Structure

2D Structure

CAS: 287194-40-5

CID: 9881652

Formula: C13H11NO5

MW: 261.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	261.23
XLogP3	0
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	261.06372245
Monoisotopic Mass	261.06372245
Topological Polar Surface Area	99.2 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	446
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes