Identification Common Name Daptomycin Class Small Molecule Description Contaminant Sources Contaminant Type Not Available Chemical Structure Synonyms Value Source Deptomycin MeSH Daptomycin, 9-L beta-aspartic acid MeSH Cubicin MeSH Daptomycin, 9 L beta aspartic acid MeSH
Chemical Formula C72 H101 N17 O26 Average Molecular Mass 1620.693 g/mol Monoisotopic Mass 1619.710 g/mol CAS Registry Number 103060-53-3 IUPAC Name (3S)-3-{[(3S,6S,9R,15S,18R,21S,24S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-9-(hydroxymethyl)-18,31-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]-C-hydroxycarbonimidoyl}-3-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxydecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino}-3-(C-hydroxycarbonimidoyl)propylidene]amino}propanoic acid Traditional Name (3S)-3-{[(3S,6S,9R,15S,18R,21S,24S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-9-(hydroxymethyl)-18,31-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]-C-hydroxycarbonimidoyl}-3-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxydecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino}-3-(C-hydroxycarbonimidoyl)propylidene]amino}propanoic acid SMILES [H]C(C)(CC(O)=O)[C@]1([H])N=C(O)[C@@]([H])(CO)N=C(O)CN=C(O)[C@]([H])(CC(O)=O)N=C(O)[C@@]([H])(C)N=C(O)[C@]([H])(CC(O)=O)N=C(O)[C@]([H])(CCCN)N=C(O)CN=C(O)C([H])(N=C(O)[C@]([H])(CC(O)=O)N=C(O)[C@]([H])(CC(O)=N)N=C(O)[C@]([H])(CC2=CNC3=CC=CC=C23)N=C(O)CCCCCCCCC)C([H])(C)OC(=O)[C@]([H])(CC(=O)C2=CC=CC=C2N)N=C1O InChI Identifier 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 InChI Key DOAKLVKFURWEDJ-OFNKPWESSA-N 
