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Dads-E

CAT: 0931-T31189-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T31189-01Size:25 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
108736-70-5
Target
Others
Related Pathways
Others
Bioactivity
Dads-E can be used to label small molecule technetium 99M with diaminodimercaptan. DADT-FA was marked at room temperature and DADT-E was marked at elevated temperature in ethanol, both of which were reduced by stannous.
Smiles
Cl.[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3cc(CN4CCNCC(C)(C)SSC(C)(C)C4)c(OC)cc3CC[C@@]21[H]
Molecular Formula
C30H47ClN2O2S2
Molecular Weight
567.29
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Dads-E

structure given in first source

CAS Number108736-70-5
PubChem CID130964
IUPAC Name(8R,9S,13S,14S)-3-methoxy-13-methyl-2-[(3,3,10,10-tetramethyl-1,2,5,8-dithiadiazecan-5-yl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;dihydrochloride
Molecular FormulaC30H48Cl2N2O2S2
Molecular Weight603.8
Topological Polar Surface Area92.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count38
Formal Charge0
Complexity804
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)CN5CCNCC(SSC(C5)(C)C)(C)C)OC.Cl.Cl
InChI
InChI=1S/C30H46N2O2S2.2ClH/c1-28(2)18-31-13-14-32(19-29(3,4)36-35-28)17-21-15-24-20(16-26(21)34-6)7-8-23-22(24)11-12-30(5)25(23)9-10-27(30)33;;/h15-16,22-23,25,31H,7-14,17-19H2,1-6H3;2*1H/t22-,23+,25-,30-;;/m0../s1
InChIKey
JEJDYDHMKHZVRL-HYPZIQOMSA-N
Chemical Structure
2D Structure
2D structure of Dads-E
CAS: 108736-70-5
CID: 130964
Formula: C30H48Cl2N2O2S2
MW: 603.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight603.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass602.2534265
Monoisotopic Mass602.2534265
Topological Polar Surface Area92.2 Ų
Heavy Atom Count38
Formal Charge0
Complexity804
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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