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D-Cellotetraose tetradecaacetate

CAT: 0127-BICL4058-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BICL4058-01Size:25 mg
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CAS Number
83058-25-7
MDL Number
MFCD01863366
Purity
>98%
Smiles
CC (=O) OC[C@H]1O[C@@H] (O[C@@H]2[C@@H] (COC (=O) C) OC (OC (=O) C) [C@H] (OC (=O) C) [C@H]2OC (=O) C) [C@H] (OC (=O) C) [C@@H] (OC (=O) C) [C@@H]1O[C@@H]3O[C@H] (COC (=O) C) [C@@H] (O[C@@H]4O[C@H] (COC (=O) C) [C@@H] (OC (=O) C) [C@H] (OC (=O) C) [C@H]4OC (=O) C) [C@H] (OC (=O) C) [C@H]3OC (=O) C

Chemical Information

D-(+)-Cellotetraose Tetradecaacetate
CAS Number83058-25-7
PubChem CID90477551
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
Molecular FormulaC52H70O35
Molecular Weight1255.1
XLogP-1.5
Topological Polar Surface Area433
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count35
Rotatable Bond Count38
Heavy Atom Count87
Formal Charge0
Complexity2530
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)O[C@@H]3[C@H](OC([C@@H]([C@H]3OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C52H70O35/c1-19(53)67-15-33-37(71-23(5)57)41(72-24(6)58)46(77-29(11)63)50(82-33)86-39-35(17-69-21(3)55)84-52(48(79-31(13)65)43(39)74-26(8)60)87-40-36(18-70-22(4)56)83-51(47(78-30(12)64)44(40)75-27(9)61)85-38-34(16-68-20(2)54)81-49(80-32(14)66)45(76-28(10)62)42(38)73-25(7)59/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
NKUTUOSZFVYRTC-NZEQKUHWSA-N
Chemical Structure
2D Structure
2D structure of D-(+)-Cellotetraose Tetradecaacetate
CAS: 83058-25-7
CID: 90477551
Formula: C52H70O35
MW: 1255.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1255.1
XLogP3-1.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count35
Rotatable Bond Count38
Exact Mass1254.3697639
Monoisotopic Mass1254.3697639
Topological Polar Surface Area433 Ų
Heavy Atom Count87
Formal Charge0
Complexity2530
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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