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Daptomycin-[d5] Trifluoroacetate

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General Information
Catalog: BLP-012298
CAS: 1356579-56-0
Molecular Formula: C78H99D5F9N17O32
Molecular Weight: 1967.77

Chemical Structure

Description	Daptomycin-[d5] Trifluoroacetate is a labelled analogue of Daptomycin. Daptomycin is an antibiotic used for the treatment of infections caused by Gram-positive organisms.
Synonyms	Daptomycin D5 Trifluoroacetate; [D5]-Cubicin; Ly-146032-d5 Trifluoroacetic Salt; Cidecin-d5 Trifluoroacetic Salt; Cubicin-d5 Trifluoroacetic Salt; Daptomycin-d5 Trifluoroacetic Acid Salt
IUPAC Name	(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
Related CAS	103060-53-3 (unlabelled)
Canonical SMILES	CCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C
InChI	InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35-,36-,37-,43+,44+,45+,46+,47+,48+,49+,50-,60+,61+/m1/s1/i13D,15D,17D,20D,31D
InChI Key	DOAKLVKFURWEDJ-WJGQFOGUSA-N
Boiling Point	2078.2±65.0 °C at 760 mmHg
Melting Point	145-148°C
Purity	95% by HPLC; 95% atom D
Density	1.5±0.1 g/cm3
Appearance	Pale Brown Solid
Storage	Store at -20°C