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50725-25-2 molecular structure
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(2S)-4-amino-N-[(2S,4S,5S)-2-{[(1S,4S,6R)-4,6-diamino-3-{[(2R,5S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-2-hydroxybutanamide

ChemBase ID: 169824
Molecular Formular: C22H43N5O13
Molecular Mass: 585.60252
Monoisotopic Mass: 585.28573646
SMILES and InChIs

SMILES:
[C@@H]1([C@@H](C[C@@H](C(C1O)O[C@@H]1C(C([C@@H](C(O1)CN)O)O)O)N)N)O[C@H]1OC([C@H]([C@@H](C1O)NC(=O)[C@H](CCN)O)O)CO
Canonical SMILES:
NCC[C@@H](C(=O)N[C@@H]1C(O)[C@H](OC([C@H]1O)CO)O[C@H]1[C@H](N)C[C@@H](C(C1O)O[C@H]1OC(CN)[C@H](C(C1O)O)O)N)O
InChI:
InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-11-12(30)10(5-28)38-21(14(11)32)39-18-6(25)3-7(26)19(17(18)35)40-22-16(34)15(33)13(31)9(4-24)37-22/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8+,9?,10?,11+,12-,13-,14?,15?,16?,17?,18+,19?,21-,22-/m1/s1
InChIKey:
VVJDZJSGQOGXFX-VJILDFPPSA-N

Cite this record

CBID:169824 http://www.chembase.cn/molecule-169824.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-4-amino-N-[(2S,4S,5S)-2-{[(1S,4S,6R)-4,6-diamino-3-{[(2R,5S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-2-hydroxybutanamide
IUPAC Traditional name
(2S)-4-amino-N-[(2S,4S,5S)-2-{[(1S,4S,6R)-4,6-diamino-3-{[(2R,5S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-2-hydroxybutanamide
Synonyms
O-6-Amino-6-deoxy-α-D-glucopyranosyl-(1→4)-O-[3-[[(2S)-4-amino-2-hydroxy-1-oxobutyl]amino]-3-deoxy-α-D-glucopyranosyl-(1→6)]-2-deoxy-D-streptamine
Antibiotic BB-K 11
3’’-N-[L-(-)-γ-Amino-α-hydroxybutyryl]kanamycin A
3''-HABA Kanamycin A
CAS Number
50725-25-2
PubChem SID
162263956
PubChem CID
71317184

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H011750 external link Add to cart
PubChem 71317184 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71317184 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.916297  H Acceptors 17 
H Donor 13  LogD (pH = 5.5) -19.73159 
LogD (pH = 7.4) -14.926037  Log P -8.584383 
Molar Refractivity 129.841 cm3 Polarizability 54.552784 Å3
Polar Surface Area 331.94 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H011750 external link
Amikacin (A578500) impurity C (EP).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Naito, T., et al.: J. Antibiot., 26, 297 (1973)
  • • Weber, A., et al.: Clin. Microbiol., 21, 419 (1973)
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PATENTS

PATENTS

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INTERNET

INTERNET

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