Analyte Name

Bacitracin zinc

CAS Number

1405-89-6

Molecular Formula

C65 H99 N17 O16 S . Zn

Molecular Weight

1472.06

Accurate Mass

1469.6468

Flash Point

-20

SMILES

[Zn+2].CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](C(C)C)C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC

InChI

InChI=1S/C65H101N17O16S.Zn/c1-9-35(7)51(68)65-80-47(31-99-65)62(96)75-42(25-33(3)4)58(92)73-41(21-22-49(84)85)57(91)81-52(34(5)6)63(97)74-39-19-14-15-24-70-54(88)45(28-48(67)83)77-61(95)46(29-50(86)87)78-60(94)44(27-38-30-69-32-71-38)76-59(93)43(26-37-17-12-11-13-18-37)79-64(98)53(36(8)10-2)82-56(90)40(20-16-23-66)72-55(39)89;/h11-13,17-18,30,32-36,39-47,51-53H,9-10,14-16,19-29,31,66,68H2,1-8H3,(H2,67,83)(H,69,71)(H,70,88)(H,72,89)(H,73,92)(H,74,97)(H,75,96)(H,76,93)(H,77,95)(H,78,94)(H,79,98)(H,81,91)(H,82,90)(H,84,85)(H,86,87);/q;+2/p-2/t35-,36-,39-,40+,41+,42-,43+,44-,45-,46+,47-,51-,52-,53-;/m0./s1

IUPAC

zinc;(4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methyl-butyl]-4,5-dihydrothiazole-4-carbonyl]amino]-4-methyl-pentanoyl]amino]-5-[[(1S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxo-ethyl)-18-(3-aminopropyl)-12-benzyl-6-(carboxylatomethyl)-9-(1H-imidazol-5-ylmethyl)-15-[(1S)-1-methylpropyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]carbamoyl]-2-methyl-propyl]amino]-5-oxo-pentanoate

Storage Temperature

-20°C

Shipping Temperature

Ice pack (-20°C)

Country of Origin

FRANCE

Product Type

API

Product Format

Neat

API Family

Bacitracin

Analytical Method

Monograph only