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Alantolactone

CAT: 0286-A12340-03Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0286-A12340-03Size:250 mg
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CAS Number
546-43-0
Synonyms
Allantolactone; Eupatal; Helenin; Inula camphor; Alant camphor
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00046915
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled.
DOT Name
Not D.O.T.-Regulated
Precautions
P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

(+)-Alantolactone

Alantolactone is a sesquiterpene lactone that is 3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2-one bearing two methyl substituents at positions 5 and 8a as well as a methylidene substituent at position 3. It has a role as an antineoplastic agent, an apoptosis inducer and a plant metabolite. It is a sesquiterpene lactone, a naphthofuran and an olefinic compound.

CAS Number546-43-0
PubChem CID72724
IUPAC Name(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
Molecular FormulaC15H20O2
Molecular Weight232.32
XLogP3.7
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count17
Formal Charge0
Complexity421
SMILES
C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C
InChI
InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1
InChIKey
PXOYOCNNSUAQNS-AGNJHWRGSA-N
Chemical Structure
2D Structure
2D structure of (+)-Alantolactone
CAS: 546-43-0
CID: 72724
Formula: C15H20O2
MW: 232.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight232.32
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass232.146329876
Monoisotopic Mass232.146329876
Topological Polar Surface Area26.3 Ų
Heavy Atom Count17
Formal Charge0
Complexity421
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
584459Alantolactone

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