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6-epi-COTC

CAT: 0013-GTR19263010-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19263010-01Size:50 mg
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Description
6-epi-COTC is a diastereomer of a metabolite produced by Streptomyces, exhibiting anticancer activity.
CAS Number
959150-61-9
Field of Research
Cell Biology
Smiles
C (OC (/C=C/C) =O) C=1C (=O) [C@@H] (O) [C@H] (O) [C@H] (O) C1
Molecular Formula
C11H14O6
Molecular Weight
242.23
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

6-epi COTC
CAS Number959150-61-9
PubChem CID168310589
IUPAC Name[(3R,4R,5S)-3,4,5-trihydroxy-6-oxocyclohexen-1-yl]methyl (E)-but-2-enoate
Molecular FormulaC11H14O6
Molecular Weight242.22
XLogP-1.2
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count17
Formal Charge0
Complexity370
SMILES
C/C=C/C(=O)OCC1=C[C@H]([C@H]([C@@H](C1=O)O)O)O
InChI
InChI=1S/C11H14O6/c1-2-3-8(13)17-5-6-4-7(12)10(15)11(16)9(6)14/h2-4,7,10-12,15-16H,5H2,1H3/b3-2+/t7-,10-,11-/m1/s1
InChIKey
PSJQCAMBOYBQEU-GHIXNCGPSA-N
Chemical Structure
2D Structure
2D structure of 6-epi COTC
CAS: 959150-61-9
CID: 168310589
Formula: C11H14O6
MW: 242.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight242.22
XLogP3-1.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass242.07903816
Monoisotopic Mass242.07903816
Topological Polar Surface Area104 Ų
Heavy Atom Count17
Formal Charge0
Complexity370
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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