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141990-06-9 molecular structure
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(2S,3R,4R,5S,6S)-4,5-bis(benzoyloxy)-2-methyl-6-{[(3R,4S,5S,6R)-2,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-3-yl benzoate

ChemBase ID: 178231
Molecular Formular: C41H42O17
Molecular Mass: 806.76198
Monoisotopic Mass: 806.24219988
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@@H](C(O[C@H]1COC(=O)C)OC(=O)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OC[C@@H]1OC(OC(=O)C)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChI:
InChI=1S/C41H42O17/c1-22-31(55-37(46)27-15-9-6-10-16-27)33(56-38(47)28-17-11-7-12-18-28)35(57-39(48)29-19-13-8-14-20-29)40(50-22)58-36-34(52-25(4)44)32(51-24(3)43)30(21-49-23(2)42)54-41(36)53-26(5)45/h6-20,22,30-36,40-41H,21H2,1-5H3/t22-,30+,31+,32-,33+,34-,35-,36+,40-,41?/m0/s1
InChIKey:
GIVZWLZTZAUPTQ-LSKXOMQQSA-N

Cite this record

CBID:178231 http://www.chembase.cn/molecule-178231.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4R,5S,6S)-4,5-bis(benzoyloxy)-2-methyl-6-{[(3R,4S,5S,6R)-2,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-3-yl benzoate
IUPAC Traditional name
(2S,3R,4R,5S,6S)-4,5-bis(benzoyloxy)-2-methyl-6-{[(3R,4S,5S,6R)-2,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-3-yl benzoate
Synonyms
2-O-(2,3,4-Tri-O-benzoyl-6-deoxy-α-L-galactopyranosyl)-α-D-galactopyranose Tetraacetate
1,3,4,6-Tetra-O-acetyl-2-(2',3',4'-tri-O-benzoyl-α-L-fucopyranosyl)-galactopyranose
CAS Number
141990-06-9
PubChem SID
164234141
PubChem CID
71752398

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC T283790 external link Add to cart
PubChem 71752398 external link
Data Source Data ID Price
TRC
T283790 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752398 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 10  H Donor
LogD (pH = 5.5) 5.5939364  LogD (pH = 7.4) 5.5939364 
Log P 5.5939364  Molar Refractivity 192.865 cm3
Polarizability 78.042274 Å3 Polar Surface Area 211.79 Å2
Rotatable Bonds 20  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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