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Gastrodin Impurity 10

CAT: 1299-RM-G190410-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-G190410-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
31873-40-2
Synonyms
(2R,3R,4S,5R,6R) -6- (acetoxymethyl) -5- (((2S,3R,4S,5R,6R) -3,4-diacetoxy-6- (acetoxymethyl) -5- (((2S,3R,4S,5R,6R) -3,4,5-triacetoxy-6- (acetoxymethyl) tetrahydro-2H-pyran-2-yl) oxy) tetrahydro-2H-pyran-2-yl) oxy) tetrahydro-2H-pyran-2,3,4-triyl triacetate
Molecular Formula
C40H54O27
Molecular Weight
966.85
Target Alternative Name
Gastrodin
Product Name Synonym
(2R,3R,4S,5R,6R) -6- (acetoxymethyl) -5- (((2S,3R,4S,5R,6R) -3,4-diacetoxy-6- (acetoxymethyl) -5- (((2S,3R,4S,5R,6R) -3,4,5-triacetoxy-6- (acetoxymethyl) tetrahydro-2H-pyran-2-yl) oxy) tetrahydro-2H-pyran-2-yl) oxy) tetrahydro-2H-pyran-2,3,4-triyl triacetate

Chemical Information

2,3,4,6-Tetra-o-acetylhexopyranosyl-(1->4)-2,3,6-tri-o-acetylhexopyranosyl-(1->4)-1,2,3,6-tetra-o-acetylhexopyranose
CAS Number31873-40-2
PubChem CID230396
IUPAC Name[4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
Molecular FormulaC40H54O27
Molecular Weight966.8
XLogP-1.1
Topological Polar Surface Area335
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count27
Rotatable Bond Count29
Heavy Atom Count67
Formal Charge0
Complexity1850
SMILES
CC(=O)OCC1C(C(C(C(O1)OC2C(OC(C(C2OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C40H54O27/c1-15(41)52-12-26-29(55-18(4)44)32(56-19(5)45)36(60-23(9)49)39(64-26)67-31-28(14-54-17(3)43)65-40(37(61-24(10)50)34(31)58-21(7)47)66-30-27(13-53-16(2)42)63-38(62-25(11)51)35(59-22(8)48)33(30)57-20(6)46/h26-40H,12-14H2,1-11H3
InChIKey
NNLVGZFZQQXQNW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,3,4,6-Tetra-o-acetylhexopyranosyl-(1->4)-2,3,6-tri-o-acetylhexopyranosyl-(1->4)-1,2,3,6-tetra-o-acetylhexopyranose
CAS: 31873-40-2
CID: 230396
Formula: C40H54O27
MW: 966.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight966.8
XLogP3-1.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count27
Rotatable Bond Count29
Exact Mass966.28524644
Monoisotopic Mass966.28524644
Topological Polar Surface Area335 Ų
Heavy Atom Count67
Formal Charge0
Complexity1850
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count15
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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