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123809-60-9 molecular structure
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[(2R,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5S)-3,4,5,6-tetrakis(acetyloxy)oxan-2-yl]methoxy}oxan-2-yl]methyl acetate

ChemBase ID: 159472
Molecular Formular: C28H38O19
Molecular Mass: 678.58992
Monoisotopic Mass: 678.200729
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)C)OC[C@H]1[C@H]([C@@H]([C@@H](C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OC[C@@H]1O[C@H](OC[C@@H]2OC(OC(=O)C)[C@H]([C@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C28H38O19/c1-11(29)37-9-19-21(39-12(2)30)23(41-14(4)32)25(43-16(6)34)27(46-19)38-10-20-22(40-13(3)31)24(42-15(5)33)26(44-17(7)35)28(47-20)45-18(8)36/h19-28H,9-10H2,1-8H3/t19-,20-,21-,22-,23+,24+,25+,26+,27+,28?/m1/s1
InChIKey:
GNTLGGDVHFXGLI-RHRLCGFESA-N

Cite this record

CBID:159472 http://www.chembase.cn/molecule-159472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5S)-3,4,5,6-tetrakis(acetyloxy)oxan-2-yl]methoxy}oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5S)-3,4,5,6-tetrakis(acetyloxy)oxan-2-yl]methoxy}oxan-2-yl]methyl acetate
Synonyms
6-O-(2,3,4,6-Tetra-O-acetyl-α-D-mannopyranosyl)-D-mannopyranose Tetraacetate
Acetyl 6-O-(2,3,4,6-Tetra-O-acetyl-α-D-mannopyranosyl)-2,3,4-tri-O-acetyl-D-mannopyrannose
CAS Number
123809-60-9
PubChem SID
162253607
PubChem CID
71312998

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A188450 external link Add to cart
PubChem 71312998 external link
Data Source Data ID Price
TRC
A188450 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312998 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 11  H Donor
LogD (pH = 5.5) -1.1743716  LogD (pH = 7.4) -1.1743716 
Log P -1.1743716  Molar Refractivity 141.5487 cm3
Polarizability 59.79338 Å3 Polar Surface Area 238.09 Å2
Rotatable Bonds 20  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
White Foam expand Show data source
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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