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[(3R,4R,6R)-4,5,6-tris(acetyloxy)-3-{[(2S,4R,5R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
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ChemBase ID:
302112
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Molecular Formular:
C28H38O19
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Molecular Mass:
678.58992
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Monoisotopic Mass:
678.200729
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SMILES and InChIs
SMILES:
CC(=O)OCC1[C@H]([C@H](C([C@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]1C([C@@H]([C@@H](C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OCC1O[C@H](OC(=O)C)C([C@@H]([C@@H]1O[C@@H]1OC(COC(=O)C)[C@H]([C@H](C1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C28H38O19/c1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33/h19-28H,9-10H2,1-8H3/t19?,20?,21-,22-,23-,24-,25?,26?,27+,28+/m1/s1
InChIKey:
WOTQVEKSRLZRSX-XEOYUGPZSA-N
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Cite this record
CBID:302112 http://www.chembase.cn/molecule-302112.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(3R,4R,6R)-4,5,6-tris(acetyloxy)-3-{[(2S,4R,5R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
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IUPAC Traditional name
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[(3R,4R,6R)-4,5,6-tris(acetyloxy)-3-{[(2S,4R,5R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
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Synonyms
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4-O-beta-Glucopyranosyl-D-glucose octaacetate
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D-Cellobiose octaacetate
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D-八醋酸纤维素
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CAS Number
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EC Number
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MDL Number
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Beilstein Number
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Merck Index
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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11
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H Donor
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0
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LogD (pH = 5.5)
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-1.1743716
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LogD (pH = 7.4)
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-1.1743716
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Log P
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-1.1743716
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Molar Refractivity
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141.5487 cm3
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Polarizability
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59.79338 Å3
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Polar Surface Area
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238.09 Å2
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Rotatable Bonds
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20
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent