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25876-11-3 molecular structure
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2-[(4,6-diamino-3-{[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl)oxy]-5-methyl-4-(methylamino)oxane-3,5-diol

ChemBase ID: 169615
Molecular Formular: C20H41N5O7
Molecular Mass: 463.56884
Monoisotopic Mass: 463.30059868
SMILES and InChIs

SMILES:
C1CC(C(OC1C(N)C)OC1C(C(C(CC1N)N)OC1C(C(C(CO1)(O)C)NC)O)O)N
Canonical SMILES:
CNC1C(O)C(OCC1(C)O)OC1C(N)CC(C(C1O)OC1OC(CCC1N)C(N)C)N
InChI:
InChI=1S/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3
InChIKey:
XUFIWSHGXVLULG-UHFFFAOYSA-N

Cite this record

CBID:169615 http://www.chembase.cn/molecule-169615.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4,6-diamino-3-{[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl)oxy]-5-methyl-4-(methylamino)oxane-3,5-diol
IUPAC Traditional name
2-[(4,6-diamino-3-{[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl)oxy]-5-methyl-4-(methylamino)oxane-3,5-diol
Synonyms
O-3-Deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl-(16)-O-[2,6-diamino-2,3,4,6,7-pentadeoxy-α-D-ribo-heptopyranosyl-(14)]-2-deoxy-D-streptamine Pentaacetate Salt
Gentamicin C2 Pentaacetate Salt
CAS Number
25876-11-3
PubChem SID
162263747
PubChem CID
588785

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC G360595 external link Add to cart
PubChem 588785 external link
Data Source Data ID Price
TRC
G360595 external link Add to cart Please log in.
Data Source Data ID
PubChem 588785 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.548904  H Acceptors 12 
H Donor LogD (pH = 5.5) -17.909746 
LogD (pH = 7.4) -12.029432  Log P -3.569736 
Molar Refractivity 113.2461 cm3 Polarizability 47.735172 Å3
Polar Surface Area 213.72 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
Light Beige Solid expand Show data source
Melting Point
84-89°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - G360595 external link
Antibacterial. A mixture of Gentamicin C2 and Gentamycin C2a.

REFERENCES

REFERENCES

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  • • Holt, H.A., et al.: J. Antimicrob. Chemother., 34, 747 (1994)
  • • Wilschanski, M., et al.: Am. J. Respir. Crit. Care Med., 161, 860 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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