Usenamine A

CAT: 0127-BUP04510-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP04510-01Size:5 mg

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CAS Number

1428417-60-0

Purity

=98%

Smiles

C[C@@]12C=3C(OC1=CC(=O)\C(=C(\C)/N)\C2=O)=C(C(C)=O)C(O)=C(C)C3O

Chemical Information

Usenamine A

Usenamine A is a member of acetophenones.

CAS Number	1428417-60-0
PubChem CID	71583068
IUPAC Name	(2E,9bR)-6-acetyl-2-(1-aminoethylidene)-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
Molecular Formula	C18H17NO6
Molecular Weight	343.3
XLogP	2
Topological Polar Surface Area	127
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Heavy Atom Count	25
Formal Charge	0
Complexity	738

SMILES

CC1=C(C(=C2C(=C1O)[C@@]3(C(=CC(=O)/C(=C(/C)\N)/C3=O)O2)C)C(=O)C)O

InChI

InChI=1S/C18H17NO6/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,22-23H,19H2,1-4H3/b11-7+/t18-/m0/s1

InChIKey

SPBCRTZCVHEBTB-DBEXCURXSA-N

Chemical Structure

2D Structure

CAS: 1428417-60-0

CID: 71583068

Formula: C18H17NO6

MW: 343.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	343.3
XLogP3	2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	343.10558726
Monoisotopic Mass	343.10558726
Topological Polar Surface Area	127 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	738
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
T83632-01	Usenamine A