Reutericyclin

CAT: 0926-DMA95769-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-DMA95769-01Size:1 mg

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CAS Number

303957-69-9

Smiles

C (/C=C/CCCCCCC) (=O) N1[C@H] (CC (C) C) C (=O) C (C (C) =O) =C1O

Molecular Formula

C20H31NO4

Molecular Weight

349.5 g/mol

Shipping Conditions

Cool Pack

Controlled

Chemical Information

Reutericyclin

Reutericyclin is a dicarboximide.

CAS Number	303957-69-9
PubChem CID	54684555
IUPAC Name	(2R)-4-acetyl-1-[(E)-dec-2-enoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one
Molecular Formula	C20H31NO4
Molecular Weight	349.5
XLogP	5.1
Topological Polar Surface Area	74.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Heavy Atom Count	25
Formal Charge	0
Complexity	560

SMILES

CCCCCCC/C=C/C(=O)N1[C@@H](C(=C(C1=O)C(=O)C)O)CC(C)C

InChI

InChI=1S/C20H31NO4/c1-5-6-7-8-9-10-11-12-17(23)21-16(13-14(2)3)19(24)18(15(4)22)20(21)25/h11-12,14,16,24H,5-10,13H2,1-4H3/b12-11+/t16-/m1/s1

InChIKey

GNGSBVNLHSNSDF-LPQFERQCSA-N

Chemical Structure

2D Structure

CAS: 303957-69-9

CID: 54684555

Formula: C20H31NO4

MW: 349.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	349.5
XLogP3	5.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Exact Mass	349.22530847
Monoisotopic Mass	349.22530847
Topological Polar Surface Area	74.7 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	560
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
T12712-01	Reutericyclin