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128464-26-6 molecular structure
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(2S,3S,4R,5S,6S)-2-{[(2R,3R,4R,5R)-5,6-dihydroxy-4-{[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

ChemBase ID: 134187
Molecular Formular: C30H52O24
Molecular Mass: 796.71948
Monoisotopic Mass: 796.28485254
SMILES and InChIs

SMILES:
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]1[C@H](OC([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O)O)CO)O)O)O
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)CO)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C30H52O24/c1-6-11(34)15(38)18(41)27(46-6)51-22-10(5-33)48-26(45)21(44)24(22)53-30-25(54-28-19(42)16(39)12(35)7(2)47-28)23(14(37)9(4-32)50-30)52-29-20(43)17(40)13(36)8(3-31)49-29/h6-45H,3-5H2,1-2H3/t6-,7-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+,25+,26?,27-,28-,29+,30-/m0/s1
InChIKey:
NBSHZBYQWUYOIS-NCWFDBPASA-N

Cite this record

CBID:134187 http://www.chembase.cn/molecule-134187.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4R,5S,6S)-2-{[(2R,3R,4R,5R)-5,6-dihydroxy-4-{[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
IUPAC Traditional name
(2S,3S,4R,5S,6S)-2-{[(2R,3R,4R,5R)-5,6-dihydroxy-4-{[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
Synonyms
α-Gal-(1→3)-(α-Fuc-[1→2])-β-Gal-(1→3)-(α-Fuc-[1→4])-Glc
BLeb-Pentasaccharide
iso-B-Pentasaccharide
CAS Number
128464-26-6
MDL Number
MFCD01311890
PubChem SID
162228464
PubChem CID
71308772

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 71308772 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.191161  H Acceptors 24 
H Donor 15  LogD (pH = 5.5) -7.922063 
LogD (pH = 7.4) -7.922132  Log P -7.922062 
Molar Refractivity 162.4892 cm3 Polarizability 68.97753 Å3
Polar Surface Area 386.52 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥85% expand Show data source
Biological Source
from human urine expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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