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71207-97-1 molecular structure
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N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-6-[(benzyloxy)methyl]-4-(prop-2-en-1-yloxy)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide

ChemBase ID: 161339
Molecular Formular: C31H41NO11
Molecular Mass: 603.65734
Monoisotopic Mass: 603.26796114
SMILES and InChIs

SMILES:
O[C@H]1[C@H]([C@@H](O[C@H]([C@H]1O)O[C@H]1[C@@H]([C@@H]([C@H](O[C@H]1COCc1ccccc1)OCc1ccccc1)NC(=O)C)OCC=C)CO)O
Canonical SMILES:
C=CCO[C@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H](COCc2ccccc2)O[C@@H]([C@H]1NC(=O)C)OCc1ccccc1
InChI:
InChI=1S/C31H41NO11/c1-3-14-39-29-24(32-19(2)34)30(40-17-21-12-8-5-9-13-21)42-23(18-38-16-20-10-6-4-7-11-20)28(29)43-31-27(37)26(36)25(35)22(15-33)41-31/h3-13,22-31,33,35-37H,1,14-18H2,2H3,(H,32,34)/t22-,23-,24-,25+,26+,27-,28-,29-,30+,31+/m1/s1
InChIKey:
FCKVPVFZZXCEPV-VRCCGHJXSA-N

Cite this record

CBID:161339 http://www.chembase.cn/molecule-161339.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-6-[(benzyloxy)methyl]-4-(prop-2-en-1-yloxy)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
IUPAC Traditional name
N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-6-[(benzyloxy)methyl]-4-(prop-2-en-1-yloxy)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
Synonyms
Benzyl 2-(Acetamido)-2-deoxy-6-O-benzyl-3-O-2-propen-1-yl-4-O-[β-D-galactopyranosyl]-α-D-glucopyranoside
CAS Number
71207-97-1
PubChem SID
162255474
PubChem CID
71313737

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B211355 external link Add to cart
PubChem 71313737 external link
Data Source Data ID Price
TRC
B211355 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313737 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.014869  H Acceptors 11 
H Donor LogD (pH = 5.5) 1.1181651 
LogD (pH = 7.4) 1.1181554  Log P 1.1181655 
Molar Refractivity 152.0795 cm3 Polarizability 61.159687 Å3
Polar Surface Area 165.4 Å2 Rotatable Bonds 14 
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 - B211355 external link
Intermediate in the synthesis of Lewis X Trisaccharide, 4-Methylumbelliferyl Glycoside (L395600).

REFERENCES

REFERENCES

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PATENTS

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