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852311-55-8 molecular structure
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[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6R)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R)-4,5,6-tris(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-3-yl]oxy}oxan-2-yl]methoxy}oxan-2-yl]methyl acetate

ChemBase ID: 169654
Molecular Formular: C52H70O35
Molecular Mass: 1255.0912
Monoisotopic Mass: 1254.36976394
SMILES and InChIs

SMILES:
O1[C@@H]([C@H]([C@H]([C@@H]([C@@H]1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC[C@@H]1O[C@@H]([C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]1[C@@H](O[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)O[C@@H]1[C@@H](OC([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C
Canonical SMILES:
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@H](COC(=O)C)OC([C@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)[C@H]([C@H]([C@@H]1O[C@H]1O[C@@H](CO[C@H]2O[C@@H](COC(=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)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C52H70O35/c1-19(53)67-15-33-37(71-22(4)56)41(73-24(6)58)45(77-28(10)62)49(82-33)70-18-36-38(72-23(5)57)42(74-25(7)59)47(79-30(12)64)51(85-36)87-40-35(17-69-21(3)55)84-52(48(80-31(13)65)44(40)76-27(9)61)86-39-34(16-68-20(2)54)83-50(81-32(14)66)46(78-29(11)63)43(39)75-26(8)60/h33-52H,15-18H2,1-14H3/t33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,49+,50?,51-,52-/m1/s1
InChIKey:
PPMSNFJBECDVQQ-DWKJKVJSSA-N

Cite this record

CBID:169654 http://www.chembase.cn/molecule-169654.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6R)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R)-4,5,6-tris(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-3-yl]oxy}oxan-2-yl]methoxy}oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6R)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R)-4,5,6-tris(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-3-yl]oxy}oxan-2-yl]methoxy}oxan-2-yl]methyl acetate
Synonyms
Glc1-α-6Glc1-α-4Glc1-α-4Glc Decatetraacetate
O-2,3,4,6-Tetra-O-acetyl-α-D-glucopyranosyl-(16)-O-2,3,4-tri-O-acetyl-α-D-glucopyranosyl-(14)-O-2,3,6-tri-O-acetyl-α-D-glucopyranosyl-(14)-D-glucopyranose Tetraacetate
6-α-D-Glucopyranosylmaltotriose Tetradecaacetate
CAS Number
852311-55-8
PubChem SID
162263786
PubChem CID
71317084

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC G419125 external link Add to cart
PubChem 71317084 external link
Data Source Data ID Price
TRC
G419125 external link Add to cart Please log in.
Data Source Data ID
PubChem 71317084 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 21  H Donor
LogD (pH = 5.5) -2.0692904  LogD (pH = 7.4) -2.0692904 
Log P -2.0692904  Molar Refractivity 261.2843 cm3
Polarizability 110.54215 Å3 Polar Surface Area 432.81 Å2
Rotatable Bonds 38  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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