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(8S) -Methyl zearalenone

CAT: 0931-T208768-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T208768-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1137720-39-8
Target
Others
Related Pathways
Others
Bioactivity
(8S) -Methyl zearalenone (ZEA analogue 5) is a selective inhibitor of carbonyl reductase 1 (CBR1) with an IC50 value of 0.21 μM.
Smiles
OC1=C2C(=CC(O)=C1)/C=C/CC[C@H](C)C(=O)CCC[C@H](C)OC2=O
Molecular Formula
C19H24O5
Molecular Weight
332.39
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(8S)-Methyl zearalenone
CAS Number1137720-39-8
PubChem CID42609853
IUPAC Name(4S,9S,12E)-16,18-dihydroxy-4,9-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
Molecular FormulaC19H24O5
Molecular Weight332.4
XLogP4.2
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count24
Formal Charge0
Complexity472
SMILES
C[C@H]1CC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O[C@H](CCCC1=O)C
InChI
InChI=1S/C19H24O5/c1-12-6-3-4-8-14-10-15(20)11-17(22)18(14)19(23)24-13(2)7-5-9-16(12)21/h4,8,10-13,20,22H,3,5-7,9H2,1-2H3/b8-4+/t12-,13-/m0/s1
InChIKey
UUJWDQDIRVJCGT-KMEVASEGSA-N
Chemical Structure
2D Structure
2D structure of (8S)-Methyl zearalenone
CAS: 1137720-39-8
CID: 42609853
Formula: C19H24O5
MW: 332.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight332.4
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass332.16237386
Monoisotopic Mass332.16237386
Topological Polar Surface Area83.8 Ų
Heavy Atom Count24
Formal Charge0
Complexity472
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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Alternative Products

CatalogName
GTR19261540-01(8S) -Methyl zearalenone
OR312544Methyl (1S,2R,3R,8S) -4-cyanocubane-1-carboxylate
MBA79428-01Methyl (1S,2R,3R,8S) -4-bromocubane-1-carboxylate
OR312555-01Methyl (1S,2R,3R,8S) -4-formylcubane-1-carboxylate
OR312563Methyl (1S,2R,3R,8S) -4-chlorocubane-1-carboxylate
PC405712Methyl (1S,2R,3R,8S) -4-fluorocubane-1-carboxylate
OR312575-01Methyl (1S,2R,3R,8S) -4-acetylcubane-1-carboxylate
OR312564-01Methyl (1S,2R,3R,8S) -4-iodocubane-1-carboxylate
OR312562Methyl (1S,2R,3R,8S) -4-phenylcubane-1-carboxylate
OR312574Methyl (1S,2R,3R,8S) -4- (((tert-butoxycarbonyl) amino) methyl) cubane-1-carboxylate

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