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SPiDER-βGal-1

CAT: 0607-C8277-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-C8277-1Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1824699-57-1
Form
A solid
Molecular Formula
C31H34FNO8
Molecular Weight
567.60
Shipping Conditions
Blue ice
Storage Conditions
-20°C, protect from light.

Chemical Information

SPiDER-|AGal-1
CAS Number1824699-57-1
PubChem CID92135962
IUPAC Name(2S,3R,4S,5R,6R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC31H34FNO8
Molecular Weight567.6
XLogP2.8
Topological Polar Surface Area121
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count41
Formal Charge0
Complexity881
SMILES
CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)CF)C6=CC=CC=C6CO3
InChI
InChI=1S/C31H34FNO8/c1-3-33(4-2)18-9-10-21-24(13-18)39-29-19(14-32)23(40-30-28(37)27(36)26(35)25(15-34)41-30)12-11-22(29)31(21)20-8-6-5-7-17(20)16-38-31/h5-13,25-28,30,34-37H,3-4,14-16H2,1-2H3/t25-,26+,27+,28-,30-,31?/m1/s1
InChIKey
SVEDIEUQTRCORD-JGANWENXSA-N
Chemical Structure
2D Structure
2D structure of SPiDER-|AGal-1
CAS: 1824699-57-1
CID: 92135962
Formula: C31H34FNO8
MW: 567.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight567.6
XLogP32.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass567.22684520
Monoisotopic Mass567.22684520
Topological Polar Surface Area121 Ų
Heavy Atom Count41
Formal Charge0
Complexity881
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes