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27220-57-1 molecular structure
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3-(3-formamido-2-hydroxybenzamido)-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl butanoate

ChemBase ID: 131371
Molecular Formular: C27H38N2O9
Molecular Mass: 534.59862
Monoisotopic Mass: 534.25773081
SMILES and InChIs

SMILES:
CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c1cccc(c1O)NC=O)C)OC(=O)CCC
Canonical SMILES:
CCCC(=O)OC1C(C)OC(=O)C(C(OC(=O)C1CCCCCC)C)NC(=O)c1cccc(c1O)NC=O
InChI:
InChI=1S/C27H38N2O9/c1-5-7-8-9-12-19-24(38-21(31)11-6-2)17(4)37-27(35)22(16(3)36-26(19)34)29-25(33)18-13-10-14-20(23(18)32)28-15-30/h10,13-17,19,22,24,32H,5-9,11-12H2,1-4H3,(H,28,30)(H,29,33)
InChIKey:
LYDAGTPXPZARPR-UHFFFAOYSA-N

Cite this record

CBID:131371 http://www.chembase.cn/molecule-131371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-formamido-2-hydroxybenzamido)-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl butanoate
IUPAC Traditional name
3-(3-formamido-2-hydroxybenzamido)-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl butanoate
Synonyms
Antimycin A2
CAS Number
27220-57-1
EC Number
248-342-1
MDL Number
MFCD00070316
PubChem SID
162225649
PubChem CID
3084471

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A0274 external link Add to cart Please log in.
Data Source Data ID
PubChem 3084471 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.510312  H Acceptors
H Donor LogD (pH = 5.5) 4.6588955 
LogD (pH = 7.4) 4.4163995  Log P 4.663082 
Molar Refractivity 137.3286 cm3 Polarizability 53.50033 Å3
Polar Surface Area 157.33 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
23/24/25 expand Show data source
Safety Statements
36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~90% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A0274 external link
Biochem/physiol Actions
Antimycin A2 is used to study ubiquinol (semiquinone/ubiquinone) oxidation/reduction, free radical generation, and the inhibition of cytochrome c oxidoreductase (mitochondrial complex III).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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