Linear Daptomycin Hydrochloride Salt

Analyte Name

Linear Daptomycin Hydrochloride Salt

Molecular Formula

C72 H103 N17 O27 . x(Cl H)

SMILES

Cl.CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c3ccccc3N)C(=O)O

InChI

InChI=1S/C72H103N17O27.ClH/c1-5-6-7-8-9-10-11-22-53(94)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(109)84-45(27-52(75)93)67(110)86-48(30-59(103)104)68(111)89-61(37(4)91)70(113)78-33-54(95)80-43(21-16-23-73)64(107)85-47(29-58(101)102)65(108)79-36(3)62(105)83-46(28-57(99)100)63(106)77-32-55(96)82-50(34-90)69(112)88-60(35(2)24-56(97)98)71(114)87-49(72(115)116)26-51(92)40-18-12-14-19-41(40)74;/h12-15,17-20,31,35-37,43-50,60-61,76,90-91H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,93)(H,77,106)(H,78,113)(H,79,108)(H,80,95)(H,81,94)(H,82,96)(H,83,105)(H,84,109)(H,85,107)(H,86,110)(H,87,114)(H,88,112)(H,89,111)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,115,116);1H/t35-,36-,37-,43+,44+,45-,46+,47+,48+,49+,50-,60+,61+;/m1./s1

IUPAC

(3R,4S)-4-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-butanoyl]amino]-3-carboxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]pentanoyl]amino]-3-carboxy-propanoyl]amino]propanoyl]amino]-3-carboxy-propanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-5-[[(1S)-3-(2-aminophenyl)-1-carboxy-3-oxo-propyl]amino]-3-methyl-5-oxo-pentanoic acid;hydrochloride

Alternate CAS Number

Free base: 883991-21-7

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat

API Family

Daptomycin