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SEMAX Trifluoroacetate salt

CAT: 0926-FDA71461-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FDA71461-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
80714-61-0
Synonyms
Met-Glu-His-Phe-Pro-Gly-Pro; H-MEHFPGP-OH
MDL Number
MFCD04113563
Smiles
CSCCC (C (=O) NC (CCC (=O) O) C (=O) NC (CC1=CN=CN1) C (=O) NC (CC2=CC=CC=C2) C (=O) N3CCCC3C (=O) NCC (=O) N4CCCC4C (=O) O) N
Molecular Formula
C37H51N9O10S
Molecular Weight
813.9 g/mol
Shipping Conditions
Cool Pack
Controlled
No

Chemical Information

ACTH (4-7), Pro-Gly-Pro-
CAS Number80714-61-0
PubChem CID9811102
IUPAC Name(2S)-1-[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid
Molecular FormulaC37H51N9O10S
Molecular Weight813.9
XLogP-2.8
Topological Polar Surface Area312
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count21
Heavy Atom Count57
Formal Charge0
Complexity1450
SMILES
CSCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N3CCC[C@H]3C(=O)NCC(=O)N4CCC[C@H]4C(=O)O)N
InChI
InChI=1S/C37H51N9O10S/c1-57-16-13-24(38)32(50)42-25(11-12-31(48)49)33(51)43-26(18-23-19-39-21-41-23)34(52)44-27(17-22-7-3-2-4-8-22)36(54)46-15-5-9-28(46)35(53)40-20-30(47)45-14-6-10-29(45)37(55)56/h2-4,7-8,19,21,24-29H,5-6,9-18,20,38H2,1H3,(H,39,41)(H,40,53)(H,42,50)(H,43,51)(H,44,52)(H,48,49)(H,55,56)/t24-,25-,26-,27-,28-,29-/m0/s1
InChIKey
AFEHBIGDWIGTEH-AQRCPPRCSA-N
Chemical Structure
2D Structure
2D structure of ACTH (4-7), Pro-Gly-Pro-
CAS: 80714-61-0
CID: 9811102
Formula: C37H51N9O10S
MW: 813.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight813.9
XLogP3-2.8
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count21
Exact Mass813.34796003
Monoisotopic Mass813.34796003
Topological Polar Surface Area312 Ų
Heavy Atom Count57
Formal Charge0
Complexity1450
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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