Home > Compound List > Compound details
64309-01-9 molecular structure
click picture or here to close

N-[2-({2-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]acetamide

ChemBase ID: 131294
Molecular Formular: C52H88N2O39
Molecular Mass: 1365.24512
Monoisotopic Mass: 1364.49642101
SMILES and InChIs

SMILES:
CC1C(C(C(C(O1)OC1C(OC(C(C1OC1C(C(C(C(O1)CO)O)O)O)NC(=O)C)OC1C(C(OC(C1O)OC1C(OC(C(C1OC1C(C(C(C(O1)C)O)O)O)NC(=O)C)OC1C(C(OC(C1O)OC(C(CO)O)C(C(C=O)O)O)CO)O)CO)CO)O)CO)O)O)O
Canonical SMILES:
OCC(C(C(C(C=O)O)O)OC1OC(CO)C(C(C1O)OC1OC(CO)C(C(C1NC(=O)C)OC1OC(C)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)OC1OC(CO)C(C(C1NC(=O)C)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O)O)O)O
InChI:
InChI=1S/C52H88N2O39/c1-12-25(66)31(72)34(75)48(80-12)88-40-21(10-60)85-47(24(54-15(4)63)43(40)91-50-36(77)33(74)28(69)18(7-57)82-50)93-45-30(71)20(9-59)84-52(38(45)79)89-41-22(11-61)86-46(23(53-14(3)62)42(41)90-49-35(76)32(73)26(67)13(2)81-49)92-44-29(70)19(8-58)83-51(37(44)78)87-39(17(65)6-56)27(68)16(64)5-55/h5,12-13,16-52,56-61,64-79H,6-11H2,1-4H3,(H,53,62)(H,54,63)
InChIKey:
BCUMESVDMXHZRL-UHFFFAOYSA-N

Cite this record

CBID:131294 http://www.chembase.cn/molecule-131294.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-({2-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]acetamide
IUPAC Traditional name
N-[2-({2-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]acetamide
Synonyms
DFpLNH
Lea-Lex-Lac
Difucosyl-para-lacto-N-hexaose from human milk
CAS Number
64309-01-9
MDL Number
MFCD01076421
PubChem SID
162225572
24894088
PubChem CID
5219625

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D7177 external link Add to cart Please log in.
Data Source Data ID
PubChem 5219625 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.28789  H Acceptors 39 
H Donor 24  LogD (pH = 5.5) -14.446462 
LogD (pH = 7.4) -14.446514  Log P -14.446461 
Molar Refractivity 283.3539 cm3 Polarizability 119.00926 Å3
Polar Surface Area 649.55 Å2 Rotatable Bonds 26 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
B expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥85% (HPLC) 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