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AY-22,252

CAT: 0931-T69159-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T69159-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
51988-99-9
Target
Others
Related Pathways
Others
Bioactivity
AY-22,252 is an inhibitor of beef heart & rat brain nucleoside-3',5'- monophosphate phosphodiesterase.
Smiles
O[C@@]12[C@@]([C@@H](C3=CCOC3=O)CC1)(CC[C@@]4([H])[C@@]2([H])CC[C@@]5([H])[C@@]4(CC[C@@H](C5)OC(CCC([O-])=O)=O)C)C.[Na+]
Molecular Formula
C27H37NaO7
Molecular Weight
496.57
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

AY-22,252

inhibitor of beef heart & rat brain nucleoside-3',5'- monophosphate phosphodiesterase; structure

CAS Number51988-99-9
PubChem CID23717270
IUPAC Namesodium 4-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-4-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoate
Molecular FormulaC27H37NaO7
Molecular Weight496.6
Topological Polar Surface Area113
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity917
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CCOC5=O)O)C)OC(=O)CCC(=O)[O-].[Na+]
InChI
InChI=1S/C27H38O7.Na/c1-25-11-7-17(34-23(30)6-5-22(28)29)15-16(25)3-4-21-20(25)8-12-26(2)19(9-13-27(21,26)32)18-10-14-33-24(18)31;/h10,16-17,19-21,32H,3-9,11-15H2,1-2H3,(H,28,29);/q;+1/p-1/t16-,17+,19-,20+,21-,25+,26-,27+;/m1./s1
InChIKey
DICDVFVPWRNAHS-YDWBLUHQSA-M
Chemical Structure
2D Structure
2D structure of AY-22,252
CAS: 51988-99-9
CID: 23717270
Formula: C27H37NaO7
MW: 496.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight496.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass496.24369780
Monoisotopic Mass496.24369780
Topological Polar Surface Area113 Ų
Heavy Atom Count35
Formal Charge0
Complexity917
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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