Atractylenolide I 100mg

CAT: 0628-A14692-100Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0628-A14692-100Size:100 mg

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CAS Number

73069-13-3

Chemical Information

Atractylenolide I

Atractylenolide I has been reported in Atractylodes japonica, Atractylodes, and other organisms with data available.

CAS Number	73069-13-3
PubChem CID	5321018
IUPAC Name	(4aS,8aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
Molecular Formula	C15H18O2
Molecular Weight	230.30
XLogP	3
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	17
Formal Charge	0
Complexity	481

SMILES

CC1=C2C[C@H]3C(=C)CCC[C@@]3(C=C2OC1=O)C

InChI

InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15+/m0/s1

InChIKey

ZTVSGQPHMUYCRS-SWLSCSKDSA-N

Chemical Structure

2D Structure

CAS: 73069-13-3

CID: 5321018

Formula: C15H18O2

MW: 230.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	230.30
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	230.130679813
Monoisotopic Mass	230.130679813
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	481
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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
A14708-100	Atractylenolide III 100mg
A14692-10	Atractylenolide I 10mg
A14692-50	Atractylenolide I 50mg
A14692-1	Atractylenolide I 1mg
A14692-5	Atractylenolide I 5mg
A14692-25	Atractylenolide I 25mg
A14692-10mM-D	Atractylenolide I 10mM * 1mL in DMSO
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A13165-100	I-CBP112 100mg
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