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Carbetocin

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For Research Use Only | Not For Clinical Use
CATAPS37025551
CAS37025-55-1
Structure
SynonymsGlycinamide, N-(4-mercapto-1-oxobutyl)-O-methyl-L-tyrosyl-L-isoleucyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-leucyl-, cyclic (1→5)-thioether, [2-O-Methyltyrosine]-deamino-1-carba-oxytocin, Carbetocin, 1-Carbaoxytocin, 1-butanoic acid-2-(O-methyl-L-tyrosine)- (9CI), Depotocin, Deamino-2-O-methyltyrosine-1-carbaoxytocin, Pabal, 1-Thia-4,7,10,13,16-pentaazacycloeicosane, cyclic peptide deriv., [Desamino-monocarba1,Tyr(methyl)2]-oxytocin, Duratocin
IUPAC Name(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxo-ethyl)-9-(3-amino-3-oxo-propyl)-15-[(4-methoxyphenyl)methyl]-12-[(1S)-1-methylpropyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide
Molecular Weight988.16
Molecular FormulaC45H69N11O12S
Canonical SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC1=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N
InChIInChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1
Accurate Mass987.4848
FormatNeat
  • Verification code
CATSizeShippingStorage ConditionsDescription
APS37025551-25MG 25MG Subcategory: Pharmaceutical and veterinary compounds and metabolites Inquiry
APS37025551-10MG 10MG Room Temperature -20°C Freezer Subcategory: API standards Inquiry
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