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Aloin Peracetate

CAT: 0572-TRC-A575420-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A575420-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
64951-96-8
Synonyms
(S)-1,5-Anhydro-1-C-[4,5,10-tris(acetyloxy)-2-[(acetyloxy)methyl]-9-anthracenyl]-D-glucitol Tetracetate
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CC(=O)OC[C@H]1O[C@H]([C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C)c2c3cccc(OC(=O)C)c3c(OC(=O)C)c4c(OC(=O)C)cc(COC(=O)C)cc24
Molecular Formula
C37H38O17
Molecular Weight
754.69
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Aloin Peracetate
CAS Number64951-96-8
PubChem CID168444138
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4,5,10-triacetyloxy-2-(acetyloxymethyl)anthracen-9-yl]oxan-2-yl]methyl acetate
Molecular FormulaC37H38O17
Molecular Weight754.7
XLogP2.7
Topological Polar Surface Area220
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count17
Rotatable Bond Count19
Heavy Atom Count54
Formal Charge0
Complexity1440
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C2=C3C=C(C=C(C3=C(C4=C2C=CC=C4OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C37H38O17/c1-16(38)46-14-24-12-26-30(35-37(53-23(8)45)36(52-22(7)44)33(50-20(5)42)29(54-35)15-47-17(2)39)25-10-9-11-27(48-18(3)40)31(25)34(51-21(6)43)32(26)28(13-24)49-19(4)41/h9-13,29,33,35-37H,14-15H2,1-8H3/t29-,33-,35+,36+,37+/m1/s1
InChIKey
QQVPDUIGXFZLCP-CYKCDOKZSA-N
Chemical Structure
2D Structure
2D structure of Aloin Peracetate
CAS: 64951-96-8
CID: 168444138
Formula: C37H38O17
MW: 754.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight754.7
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count17
Rotatable Bond Count19
Exact Mass754.21089974
Monoisotopic Mass754.21089974
Topological Polar Surface Area220 Ų
Heavy Atom Count54
Formal Charge0
Complexity1440
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
TRC-A575415-100MGAloin A
TRC-A575415-25MGAloin A
TRC-A575415-50MGAloin A
TRC-A575418-25MGAloin B
TRC-A575418-10MGAloin B
TRC-A575418-5MGAloin B
TRC-M159015-1GD-Maltotriose Peracetate
TRC-M159015-2.5GD-Maltotriose Peracetate
TRC-A575423-1GAloin (mixture of A and B)
TRC-A575423-5GAloin (mixture of A and B)

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TBZ2646Aloin
TB0786-0025Aloin A
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