Atosiban Acetate

Product Specifications

CAS Number

914453-95-5

Synonyms

Glycinamide, O-ethyl-N-(3-mercapto-1-oxopropyl)-D-tyrosyl-L-isoleucyl-L-threonyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-ornithyl-, cyclic (1→5)-disulfide, acetate (1:1); Glycinamide, O-ethyl-N-(3-mercapto-1-oxopropyl)-D-tyrosyl-L-isoleucyl-L-threonyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-ornithyl-, cyclic (1→5)-disulfide, monoacetate (salt) (9CI); Atosiban acetate

Hazard Statement

Harmful if swallowed

Purity

>95% (HPLC)

Smiles

CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N)cc1.CC(=O)O

Molecular Formula

C43 H67 N11 O12 S2 . C2 H4 O2

Molecular Weight

1054.24

InChI

InChI=1S/C43H67N11O12S2.C2H4O2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2;1-2(3)4/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63);1H3,(H,3,4)/t23-,24+,27-,28+,29-,30-,31-,35-,36-;/m0./s1

Additionnal Information

IUPAC name: acetic acid;(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide