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Oxytocin-(leucine-5,5,5-[d3], glycine-2,2-[d2]) trifluoroacetate salt

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General Information
Catalog: BLP-001132
Molecular Formula: C45H62D5F3N12O14S2
Molecular Weight: 1126.24

Chemical Structure

Description	A labelled fomed of Oxytocin. Oxytocin is a mammalian neurohypophysial hormone. It plays an important role in the neuroanatomy of intimacy, specifically in sexual reproduction of both sexes, in particular during and after childbirth. It is released in large amounts after distension of the cervix and uterus during labor, facilitating birth, maternal bonding, and, after stimulation of the nipples, lactation.
IUPAC Name	(2S)-1-[(7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-1-[(2-amino-1,1-dideuterio-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde
Related CAS	50-56-6 (unlabelled)
Canonical SMILES	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N.C(=O)C(F)(F)F
InChI	InChI=1S/C43H66N12O12S2.C2HF3O/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59;3-2(4,5)1-6/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64);1H/t22-,25-,26-,27+,28-,29-,30?,31-,35-;/m0./s1/i2D3,18D2;/t21?,22-,25-,26-,27+,28-,29-,30?,31-,35-;
InChI Key	UDEADCFUWXEORZ-CBQPFPEMSA-N
Purity	≥95% by CP; ≥98% atom D
Appearance	Powder
Storage	−20°C