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Rutinose Heptaacetate

CAT: 0572-TRC-R701788-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R701788-10MGSize:10 mg
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CAS Number
29202-64-0
Synonyms
1,2,3,4-tetraacetate-6-O-(2,3,4-tri-O-acetyl-6-deoxy-α-L-mannopyrasonyl)-D-glucopyranose; Heptaacetylrutinose
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
C[C@@H]1O[C@@H](OC[C@H]2OC(OC(=O)C)[C@H](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]1OC(=O)C
Molecular Formula
C26 H36 O17
Molecular Weight
620.55
InChI
InChI=1S/C26H36O17/c1-10-19(36-11(2)27)21(38-13(4)29)23(40-15(6)31)25(35-10)34-9-18-20(37-12(3)28)22(39-14(5)30)24(41-16(7)32)26(43-18)42-17(8)33/h10,18-26H,9H2,1-8H3/t10-,18+,19-,20+,21+,22-,23+,24+,25+,26?/m0/s1
Additionnal Information
IUPAC name: [(2S,3S,4R,5R,6R)-4,5-diacetoxy-2-methyl-6-[[(2R,3R,4S,5R)-3,4,5,6-tetraacetoxytetrahydropyran-2-yl]methoxy]tetrahydropyran-3-yl] acetate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Rutinose heptaacetate
CAS Number29202-64-0
PubChem CID44630334
IUPAC Name[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3R,4S,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate
Molecular FormulaC26H36O17
Molecular Weight620.6
XLogP-0.2
Topological Polar Surface Area212
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count17
Rotatable Bond Count17
Heavy Atom Count43
Formal Charge0
Complexity1070
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C26H36O17/c1-10-19(36-11(2)27)21(38-13(4)29)23(40-15(6)31)25(35-10)34-9-18-20(37-12(3)28)22(39-14(5)30)24(41-16(7)32)26(43-18)42-17(8)33/h10,18-26H,9H2,1-8H3/t10-,18+,19-,20+,21+,22-,23+,24+,25+,26?/m0/s1
InChIKey
LUCVIXHBPBCYCD-QLANJSEWSA-N
Chemical Structure
2D Structure
2D structure of Rutinose heptaacetate
CAS: 29202-64-0
CID: 44630334
Formula: C26H36O17
MW: 620.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight620.6
XLogP3-0.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count17
Rotatable Bond Count17
Exact Mass620.19524968
Monoisotopic Mass620.19524968
Topological Polar Surface Area212 Ų
Heavy Atom Count43
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
GTR19245084-01Rutinose Heptaacetate
T123951-01Rutinose
BBA18496β-Rutinose
ON08095-01Neohesperidose heptaacetate
HY-N2957Brachynoside heptaacetate
sc-491108β-Maltose heptaacetate
RM-D090911-01Diosmin Impurity 11; Rutinose
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