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Methyl β-D-cellobioside heptaacetate

CAT: 0862-GC4594-25gSize: 25 gDry Ice: NoHazardous: No
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30021-60-4
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Chemical Information

Methyl beta-D-cellobioside heptaacetate
CAS Number30021-60-4
PubChem CID11072348
IUPAC Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
Molecular FormulaC27H38O18
Molecular Weight650.6
XLogP-0.7
Topological Polar Surface Area221
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count18
Rotatable Bond Count19
Heavy Atom Count45
Formal Charge0
Complexity1110
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC)OC(=O)C)OC(=O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C27H38O18/c1-11(28)36-9-18-20(38-13(3)30)22(39-14(4)31)25(42-17(7)34)27(44-18)45-21-19(10-37-12(2)29)43-26(35-8)24(41-16(6)33)23(21)40-15(5)32/h18-27H,9-10H2,1-8H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27+/m1/s1
InChIKey
NWTWYNIVYAQTJI-STCAYSEOSA-N
Chemical Structure
2D Structure
2D structure of Methyl beta-D-cellobioside heptaacetate
CAS: 30021-60-4
CID: 11072348
Formula: C27H38O18
MW: 650.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight650.6
XLogP3-0.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count18
Rotatable Bond Count19
Exact Mass650.20581436
Monoisotopic Mass650.20581436
Topological Polar Surface Area221 Ų
Heavy Atom Count45
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS6028703-01Methyl-a-D-laminaribioside Heptaacetate (Methyl 2,4,6-Tri-O-acetyl-3-O- (2,3,4,6-tetra-O-acetyl -b-D-glucopyranosyl) -a-D-glucopyranoside)
BICL2216-01Ethyl ß-D-cellobioside heptaacetate
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