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Dexamethasone-biotin

CAT: 0572-TRC-D298765-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D298765-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
85679-56-7
Hazard Statement
Causes skin irritation.
Purity
>95% (HPLC)
Smiles
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCCCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56
Molecular Formula
C36 H53 F N4 O6 S
Molecular Weight
688.89
InChI
InChI=1S/C36H53FN4O6S/c1-21-17-25-24-12-11-22-18-23(42)13-14-33(22,2)35(24,37)28(43)19-34(25,3)36(21,47)31(45)39-16-8-4-7-15-38-29(44)10-6-5-9-27-30-26(20-48-27)40-32(46)41-30/h13-14,18,21,24-28,30,43,47H,4-12,15-17,19-20H2,1-3H3,(H,38,44)(H,39,45)(H2,40,41,46)/t21-,24+,25+,26+,27+,28+,30+,33+,34+,35+,36+/m1/s1
Additionnal Information
IUPAC name: (8S,9R,10S,11S,13S,14S,16R,17R)-N-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Dexamethasone-biotin labeled
CAS Number85679-56-7
PubChem CID139025728
IUPAC Name(8S,9R,10S,11S,13S,14S,16R,17R)-N-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
Molecular FormulaC36H53FN4O6S
Molecular Weight688.9
XLogP2.8
Topological Polar Surface Area182
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count48
Formal Charge0
Complexity1380
SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)NCCCCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6)O)C)O)F)C
InChI
InChI=1S/C36H53FN4O6S/c1-21-17-25-24-12-11-22-18-23(42)13-14-33(22,2)35(24,37)28(43)19-34(25,3)36(21,47)31(45)39-16-8-4-7-15-38-29(44)10-6-5-9-27-30-26(20-48-27)40-32(46)41-30/h13-14,18,21,24-28,30,43,47H,4-12,15-17,19-20H2,1-3H3,(H,38,44)(H,39,45)(H2,40,41,46)/t21-,24+,25+,26+,27+,28+,30+,33+,34+,35+,36+/m1/s1
InChIKey
QEYLXALGYYRVPP-VCOZPEISSA-N
Chemical Structure
2D Structure
2D structure of Dexamethasone-biotin labeled
CAS: 85679-56-7
CID: 139025728
Formula: C36H53FN4O6S
MW: 688.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight688.9
XLogP32.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass688.36698476
Monoisotopic Mass688.36698476
Topological Polar Surface Area182 Ų
Heavy Atom Count48
Formal Charge0
Complexity1380
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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