121869-35-0Anhydro Daptomycin

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Catalogue No.:	VE0019766
CAS No.:	121869-35-0
Mol. Formula:	C72H99N17O25
Mol. Weight:	1602.68 g/mol

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Additional information on CAS 121869-35-0

Parent drug

Daptomycin

IUPAC Name

(3S)-3-((R)-4-amino-2-((S)-2-decanamido-3-(1H-indol-3-yl) propanamido) -4-oxobutanamido)-4-(((5R,8S,11S,14R,15S,21S,24S,27R,30S)-11-(2-(2-aminophenyl)-2-oxoethyl)-21-(3-aminopropyl)-24-(carboxymethyl)-8-((R)-1-carboxypropan-2-yl)-5-(hydroxymethyl)-14,27-dimethyl-3,6,9,12,16,19,22,25,28,32,33-undecaoxo-13-oxa-1,4,7,10,17,20,23,26,29-nonaazabicyclo[28.2.1]tritriacontan-15-yl)amino)-4-oxobutanoic acid

Pharmacopoeial Synonyms

N/A

Other Synonyms

9-(2,5-d, Dioxo-L-3-amino-1-pyrrolidineacetic acid)-10-deglycine Daptomycin

Smiles

O=C(O)C[C@H](NC([C@H](NC([C@@H](NC(CCCCCCCCC)=O)CC1=CNC2=C1C=CC=C2)=O)CC(N)=O)=O)C(N[C@H](C(NCC(N[C@@H](CCCN)C(N[C@@H](CC(O)=O)C(N[C@H](C)C(N[C@@]3([H])C4)=O)=O)=O)=O)=O)[C@@H](C)OC([C@H](CC(C5=CC=CC=C5N)=O)NC([C@H]([C@H](C)CC(O)=O)NC([C@@H](CO)NC(CN(C3=O)C4=O)=O)=O)=O)=O)=O

InChI

InChI=1S/C72H99N17O25/c1-5-6-7-8-9-10-11-22-53(93)80-44(25-38-31-76-42-20-15-13-17-39(38)42)65(106)82-45(27-52(75)92)66(107)84-47(30-59(101)102)67(108)88-61-37(4)114-72(113)49(26-51(91)40-18-12-14-19-41(40)74)86-70(111)60(35(2)24-57(97)98)87-68(109)50(34-90)81-55(95)33-89-56(96)28-48(71(89)112)85-62(103)36(3)78-64(105)46(29-58(99)100)83-63(104)43(21-16-23-73)79-54(94)32-77-69(61)110/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,77,110)(H,78,105)(H,79,94)(H,80,93)(H,81,95)(H,82,106)(H,83,104)(H,84,107)(H,85,103)(H,86,111)(H,87,109)(H,88,108)(H,97,98)(H,99,100)(H,101,102)/t35-,36-,37-,43+,44+,45-,46+,47+,48+,49+,50-,60+,61+/m1/s1

Description

Anhydro Daptomycin (CAS 121869-35-0) is a structurally modified daptomycin-related impurity formed by dehydration with intramolecular cyclization, consistent with a degradation product rather than a synthetic byproduct. With molecular formula C72H99N17O25 and molecular weight 1602.68 g/mol, it retains the lipopeptide scaffold while reflecting loss of water and altered ring topology. Such species may arise under acidic or thermal stress and can be monitored by reversed-phase LC-MS/MS, HRMS, and orthogonal LC-UV methods, with impurity profiling supported by peptide mapping and accurate-mass confirmation. Its characterization is relevant to degradant control and stability assessment of cyclic lipopeptide drug substances.