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ADH-1 trifluoroacetate

CAT: 0127-BUP09769-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09769-01Size:2 mg
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CAS Number
1135237-88-5
Synonyms
Exherin trifluoroacetate
Purity
=90%
Smiles
OC(=O)C(F)(F)F.CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(N)=O)NC(C)=O

Chemical Information

ADH-1 trifluroacetate
CAS Number1135237-88-5
PubChem CID24203776
IUPAC Name(4R,7S,10S,13S,16R)-16-acetamido-13-(1H-imidazol-5-ylmethyl)-10-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide;2,2,2-trifluoroacetic acid
Molecular FormulaC24H35F3N8O8S2
Molecular Weight684.7
Topological Polar Surface Area305
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count5
Heavy Atom Count45
Formal Charge0
Complexity990
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CN=CN2)NC(=O)C)C(=O)N)C(C)C.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C22H34N8O6S2.C2HF3O2/c1-10(2)17-22(36)29-15(18(23)32)7-37-38-8-16(27-12(4)31)21(35)28-14(5-13-6-24-9-25-13)20(34)26-11(3)19(33)30-17;3-2(4,5)1(6)7/h6,9-11,14-17H,5,7-8H2,1-4H3,(H2,23,32)(H,24,25)(H,26,34)(H,27,31)(H,28,35)(H,29,36)(H,30,33);(H,6,7)/t11-,14-,15-,16-,17-;/m0./s1
InChIKey
RMLOJFSXNMROLS-BMLUHVGESA-N
Chemical Structure
2D Structure
2D structure of ADH-1 trifluroacetate
CAS: 1135237-88-5
CID: 24203776
Formula: C24H35F3N8O8S2
MW: 684.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight684.7
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count5
Exact Mass684.19713694
Monoisotopic Mass684.19713694
Topological Polar Surface Area305 Ų
Heavy Atom Count45
Formal Charge0
Complexity990
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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