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alpha-Zearalenol

CAT: 0572-TRC-Z270470-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-Z270470-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
36455-72-8
Hazard Statement
Causes serious eye irritation; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
C[C@H]1CCC[C@H](O)CCC\C=C\c2cc(O)cc(O)c2C(=O)O1
Molecular Formula
C18 H24 O5
Molecular Weight
320.38
InChI
InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1
Additionnal Information
IUPAC name: (2E,7R,11S)-7,15,17-trihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraen-13-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

(-)-alpha-Zearalenol

Alpha-Zearalenol is a macrolide.

CAS Number36455-72-8
PubChem CID5284645
IUPAC Name(4S,8R,12E)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
Molecular FormulaC18H24O5
Molecular Weight320.4
XLogP4
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count23
Formal Charge0
Complexity408
SMILES
C[C@H]1CCC[C@@H](CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1)O
InChI
InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1
InChIKey
FPQFYIAXQDXNOR-QDKLYSGJSA-N
Chemical Structure
2D Structure
2D structure of (-)-alpha-Zearalenol
CAS: 36455-72-8
CID: 5284645
Formula: C18H24O5
MW: 320.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight320.4
XLogP34
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass320.16237386
Monoisotopic Mass320.16237386
Topological Polar Surface Area87 Ų
Heavy Atom Count23
Formal Charge0
Complexity408
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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