Atractylenolide III 100mg

CAT: 0628-A14708-100Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0628-A14708-100Size:100 mg

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CAS Number

73030-71-4

Chemical Information

Atractylenolide Iii

Atractylenolide III is a natural product found in Atractylodes lancea. It has a role as a metabolite.

CAS Number	73030-71-4
PubChem CID	155948
IUPAC Name	(4aS,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
Molecular Formula	C15H20O3
Molecular Weight	248.32
XLogP	2.1
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	18
Formal Charge	0
Complexity	476

SMILES

CC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@@]2(OC1=O)O)C

InChI

InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1

InChIKey

FBMORZZOJSDNRQ-GLQYFDAESA-N

Chemical Structure

2D Structure

CAS: 73030-71-4

CID: 155948

Formula: C15H20O3

MW: 248.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	248.32
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	248.14124450
Monoisotopic Mass	248.14124450
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	476
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

Catalog	Name
A14692-100	Atractylenolide I 100mg
A14708-2	Atractylenolide III 2mg
A14708-25	Atractylenolide III 25mg
A14708-10	Atractylenolide III 10mg
A14708-50	Atractylenolide III 50mg
A14708-5	Atractylenolide III 5mg
A14708-10mM-D	Atractylenolide III 10mM * 1mL in DMSO
A15868-100	PIK-III 100mg
A14750-100	Polygalaxanthone III 100mg
A12218-100	Astragaloside III 100mg