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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
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ChemBase ID:
169654
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Molecular Formular:
C52H70O35
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Molecular Mass:
1255.0912
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Monoisotopic Mass:
1254.36976394
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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
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Cite this record
CBID:169654 http://www.chembase.cn/molecule-169654.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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Glc1-α-6Glc1-α-4Glc1-α-4Glc Decatetraacetate
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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
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6-α-D-Glucopyranosylmaltotriose Tetradecaacetate
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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21
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H Donor
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0
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LogD (pH = 5.5)
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-2.0692904
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LogD (pH = 7.4)
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-2.0692904
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Log P
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-2.0692904
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Molar Refractivity
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261.2843 cm3
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Polarizability
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110.54215 Å3
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Polar Surface Area
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432.81 Å2
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Rotatable Bonds
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38
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Product Information
Bioassay(PubChem)
Solubility
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Dichloromethane
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Show
data source
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Apperance
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White Solid
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent