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Pustulan

CAT: 0926-YP15423-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-YP15423-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
37331-28-5
MDL Number
MFCD00165617
Smiles
CC (=O) OC1[C@@H] (O) [C@H] (O) C (CO[C@@H]2OC (CO) [C@@H] (O) [C@H] (O) C2O) O[C@H]1OCC3O[C@@H] (O) C (O) [C@@H] (O) [C@@H]3O
Controlled
No

Chemical Information

Pustulan
CAS Number37331-28-5
PubChem CID163304499
IUPAC Name[4,5-dihydroxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate
Molecular FormulaC20H34O17
Molecular Weight546.5
XLogP-6.3
Topological Polar Surface Area275
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count17
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity742
SMILES
CC(=O)OC1C(C(C(OC1OCC2C(C(C(C(O2)O)O)O)O)COC3C(C(C(C(O3)CO)O)O)O)O)O
InChI
InChI=1S/C20H34O17/c1-5(22)34-17-14(28)11(25)8(4-32-19-16(30)13(27)9(23)6(2-21)36-19)37-20(17)33-3-7-10(24)12(26)15(29)18(31)35-7/h6-21,23-31H,2-4H2,1H3
InChIKey
SLAAXXJDBDRJPZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pustulan
CAS: 37331-28-5
CID: 163304499
Formula: C20H34O17
MW: 546.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight546.5
XLogP3-6.3
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count17
Rotatable Bond Count9
Exact Mass546.17959961
Monoisotopic Mass546.17959961
Topological Polar Surface Area275 Ų
Heavy Atom Count37
Formal Charge0
Complexity742
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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CatalogName
297660-01Pustulan

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