Preskimmianine

CAT: 0926-NBA69541-01Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0926-NBA69541-01Size:2 mg

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CAS Number

38695-41-9

MDL Number

MFCD28100691

Smiles

CC (=CCC1=C (C2=C (C (=C (C=C2) OC) OC) NC1=O) OC) C

Molecular Formula

C17H21NO4

Molecular Weight

303.35 g/mol

Controlled

Chemical Information

Preskimmianine

Preskimmianine has been reported in Dictamnus albus, Boronia pinnata, and Citrus maxima with data available.

CAS Number	38695-41-9
PubChem CID	12305721
IUPAC Name	4,7,8-trimethoxy-3-(3-methylbut-2-enyl)-1H-quinolin-2-one
Molecular Formula	C17H21NO4
Molecular Weight	303.35
XLogP	2.9
Topological Polar Surface Area	56.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	22
Formal Charge	0
Complexity	479

SMILES

CC(=CCC1=C(C2=C(C(=C(C=C2)OC)OC)NC1=O)OC)C

InChI

InChI=1S/C17H21NO4/c1-10(2)6-7-12-15(21-4)11-8-9-13(20-3)16(22-5)14(11)18-17(12)19/h6,8-9H,7H2,1-5H3,(H,18,19)

InChIKey

OAEZQCLAAGSHHA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 38695-41-9

CID: 12305721

Formula: C17H21NO4

MW: 303.35

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	303.35
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	303.14705815
Monoisotopic Mass	303.14705815
Topological Polar Surface Area	56.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	479
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
TBP03337	Preskimmianine