Home > Compound List > Compound details
87019-31-6 molecular structure
click picture or here to close

methyl 3-[(2-{[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)sulfanyl]propanoate

ChemBase ID: 131150
Molecular Formular: C20H35NO13S
Molecular Mass: 529.5558
Monoisotopic Mass: 529.18291119
SMILES and InChIs

SMILES:
CC(=O)NC1C(C(C(OC1OCCSCCC(=O)OC)CO)OC1C(C(C(C(O1)CO)O)O)O)O
Canonical SMILES:
OCC1OC(OCCSCCC(=O)OC)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)NC(=O)C
InChI:
InChI=1S/C20H35NO13S/c1-9(24)21-13-15(27)18(34-20-17(29)16(28)14(26)10(7-22)32-20)11(8-23)33-19(13)31-4-6-35-5-3-12(25)30-2/h10-11,13-20,22-23,26-29H,3-8H2,1-2H3,(H,21,24)
InChIKey:
SOTZBTNFTFOSAI-UHFFFAOYSA-N

Cite this record

CBID:131150 http://www.chembase.cn/molecule-131150.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[(2-{[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)sulfanyl]propanoate
IUPAC Traditional name
methyl 3-[(2-{[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)sulfanyl]propanoate
Synonyms
β-D-Gal-(1→4)-β-D-GlcNAc-1→O-CETE
Carbomethoxyethylthioethyl 2-acetamido-2-deoxy-4-O-β-D-galactopyranosyl-β-D-glucopyranoside
CAS Number
87019-31-6
MDL Number
MFCD00054952
PubChem SID
24893044
162225428
PubChem CID
5046515

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C8288 external link Add to cart Please log in.
Data Source Data ID
PubChem 5046515 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.900638  H Acceptors 12 
H Donor LogD (pH = 5.5) -3.7988026 
LogD (pH = 7.4) -3.7988153  Log P -3.7988024 
Molar Refractivity 116.9174 cm3 Polarizability 48.116352 Å3
Polar Surface Area 213.7 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
-20°C 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