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3-epi-Ochratoxin A-d5

CAT: 0572-TRC-O148497-0.5MGSize: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-O148497-0.5MGSize:0.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1177316-02-7
Synonyms
3S,14S-Ochratoxin A-d5; N-[[(3S)-5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-L-phenylalanine-d5;
Hazard Statement
Fatal if swallowed; UN number: UN3462; Packing Group: II
Purity
>95% (HPLC)
Smiles
[2H]c1c([2H])c([2H])c(C[C@H](NC(=O)c2cc(Cl)c3C[C@H](C)OC(=O)c3c2O)C(=O)O)c([2H])c1[2H]
Molecular Formula
C20H13D5ClNO6
Molecular Weight
408.84
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3-epi-Ochratoxin A-d5
CAS Number1177316-02-7
PubChem CID101471295
IUPAC Name(2S)-2-[[(3S)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid
Molecular FormulaC20H18ClNO6
Molecular Weight408.8
XLogP4.7
Topological Polar Surface Area113
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity608
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C[C@@H](C(=O)O)NC(=O)C2=CC(=C3C[C@@H](OC(=O)C3=C2O)C)Cl)[2H])[2H]
InChI
InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15-/m0/s1/i2D,3D,4D,5D,6D
InChIKey
RWQKHEORZBHNRI-JYRICJBVSA-N
Chemical Structure
2D Structure
2D structure of 3-epi-Ochratoxin A-d5
CAS: 1177316-02-7
CID: 101471295
Formula: C20H18ClNO6
MW: 408.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.8
XLogP34.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass408.1136487
Monoisotopic Mass408.1136487
Topological Polar Surface Area113 Ų
Heavy Atom Count28
Formal Charge0
Complexity608
Isotope Atom Count5
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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