Analyte Name

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

CAS Number

121869-35-0

Molecular Formula

C72H99N17O25

Molecular Weight

1602.66

Accurate Mass

1601.6998

SMILES

O=C(N[C@@H](CC1=O)C(N1CC(N[C@H](CO)C(N[C@]([C@@H](CC(O)=O)C)([H])C2=O)=O)=O)=O)[C@@H](C)NC([C@H](CC(O)=O)NC([C@H](CCCN)NC(CNC([C@@H](NC([C@@H](CC(O)=O)NC([C@@H](CC(N)=O)NC([C@H](NC(CCCCCCCCC)=O)CC3=CNC4=C3C=CC=C4)=O)=O)=O)[C@@H](C)OC([C@H](CC(C5=CC=CC=C5N)=O)N2)=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

IUPAC

(3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(5R,8S,11S,14R,15S,21S,24S,27R,30S)-11-[2-(2-aminophenyl)-2-oxoethyl]-21-(3-aminopropyl)-24-(carboxymethyl)-8-[(2R)-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-nonazabicyclo[28.2.1]tritriacontan-15-yl]amino]-4-oxobutanoic acid

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat

API Family

Daptomycin