Home > Compound List > Compound details
1405-10-3 molecular structure
click picture or here to close

(2S,3R,4R,5R)-5-amino-2-(aminomethyl)-6-{[(2R,3R,4R,5S)-5-{[(1S,2R,3S,5R,6S)-3,5-diamino-2-{[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-3,4-diol; sulfuric acid

ChemBase ID: 293545
Molecular Formular: C23H48N6O17S
Molecular Mass: 712.72222
Monoisotopic Mass: 712.27966511
SMILES and InChIs

SMILES:
O[C@H]1[C@H](CN)OC(O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O[C@@H]4[C@H](N)[C@@H](O)[C@@H](O)[C@@H](CN)O4)[C@@H](N)C[C@@H](N)[C@@H]3O)[C@@H]2O)[C@H](N)[C@H]1O.O=S(=O)(O)O
Canonical SMILES:
OS(=O)(=O)O.OC[C@H]1O[C@H]([C@@H]([C@H]1OC1O[C@@H](CN)[C@@H]([C@@H]([C@H]1N)O)O)O)O[C@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CN)[C@@H]([C@@H]([C@H]1N)O)O)N
InChI:
InChI=1S/C23H46N6O13.H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;(H2,1,2,3,4)/t5-,6+,7-,8+,9-,10-,11-,12+,13+,14+,15-,16-,17-,18-,19+,20+,21-,22?,23+;/m1./s1
InChIKey:
OIXVKQDWLFHVGR-VTSVPHRWSA-N

Cite this record

CBID:293545 http://www.chembase.cn/molecule-293545.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4R,5R)-5-amino-2-(aminomethyl)-6-{[(2R,3R,4R,5S)-5-{[(1S,2R,3S,5R,6S)-3,5-diamino-2-{[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-3,4-diol; sulfuric acid
IUPAC Traditional name
(2S,3R,4R,5R)-5-amino-2-(aminomethyl)-6-{[(2R,3R,4R,5S)-5-{[(1S,2R,3S,5R,6S)-3,5-diamino-2-{[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-3,4-diol; sulfuric acid
Synonyms
Neomycin sulfate
CAS Number
1405-10-3
MDL Number
MFCD00037007
PubChem SID
180679076
PubChem CID
71463900

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD31872 Please log in.
Data Source Data ID
PubChem 71463900 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.291083  H Acceptors 19 
H Donor 13  LogD (pH = 5.5) -24.511583 
LogD (pH = 7.4) -15.933928  Log P -8.415177 
Molar Refractivity 135.9003 cm3 Polarizability 58.22208 Å3
Polar Surface Area 353.11 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle