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83209-65-8 molecular structure
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3,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-tetradecahydropyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone

ChemBase ID: 132714
Molecular Formular: C21H32N4O6
Molecular Mass: 436.50198
Monoisotopic Mass: 436.23218476
SMILES and InChIs

SMILES:
CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C)CCCCCC(=O)C1CO1
Canonical SMILES:
O=C1NC(CCCCCC(=O)C2CO2)C(=O)N2CCCC2C(=O)NC(C(=O)NC1C)C
InChI:
InChI=1S/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)
InChIKey:
GNYCTMYOHGBSBI-UHFFFAOYSA-N

Cite this record

CBID:132714 http://www.chembase.cn/molecule-132714.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-tetradecahydropyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone
IUPAC Traditional name
3,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-decahydropyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone
Synonyms
HC toxin from Helminthosporium carbonum
CAS Number
83209-65-8
MDL Number
MFCD00133388
PubChem SID
162226991
24895790
PubChem CID
3571

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
H7270 external link Add to cart Please log in.
Data Source Data ID
PubChem 3571 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.796976  H Acceptors
H Donor LogD (pH = 5.5) -0.69692177 
LogD (pH = 7.4) -0.69707406  Log P -0.6969198 
Molar Refractivity 109.2529 cm3 Polarizability 42.978123 Å3
Polar Surface Area 137.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
lyophilized powder expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300 expand Show data source
GHS Precautionary statements
P264-P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
90-95% (TLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H7270 external link
Biochem/physiol Actions
Cyclic tetrapeptide1 fungal toxin selectively toxic to plants with susceptible host genotype.2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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