Artepillin C

CAT: 0926-XCA94419-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-XCA94419-02Size:5 mg

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CAS Number

72944-19-5

MDL Number

MFCD27664995

Smiles

CC (=CCC1=CC (=CC (=C1O) CC=C (C) C) C=CC (=O) O) C

Molecular Formula

C19H24O3

Molecular Weight

300.4 g/mol

Controlled

Chemical Information

Artepillin C

artepillin C has been reported in Artemisia palustris, Baccharis polyphylla, and other organisms with data available.

CAS Number	72944-19-5
PubChem CID	5472440
IUPAC Name	(E)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
Molecular Formula	C19H24O3
Molecular Weight	300.4
XLogP	5.4
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Heavy Atom Count	22
Formal Charge	0
Complexity	421

SMILES

CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)/C=C/C(=O)O)C

InChI

InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/b10-7+

InChIKey

KABCFARPAMSXCC-JXMROGBWSA-N

Chemical Structure

2D Structure

CAS: 72944-19-5

CID: 5472440

Formula: C19H24O3

MW: 300.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	300.4
XLogP3	5.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	300.17254462
Monoisotopic Mass	300.17254462
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	421
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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
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