Bacitracin | CAS No. 1405-87-4

Bacitracin

Basic Information

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CAS Number

1405-87-4

Molecular Formula

C14H14O2S2

Molecular Weight

278.39 g/mol

Basic Physical Properties

Melting Point

221-225 ºC

Boiling Point

1750.1 °C at 760 mmHg

Flash Point

1012.2 °C

Solubility

H2O: 50 mg/mL, clear to very slightly hazy, deep yellow

Refractive Index

1.6700 (estimate)

SMILES

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N[C@@H]([C@H](CC)C)C1=NCC(C(N[C@@H](CC(C)C)C(N[C@H](CCC(O)=O)C(N[C@@H]([C@@H](CC)C)C(N[C@@H](CCCCNC([C@H](CC(N)=O)N2)=O)C(N[C@H](CCCN)C(N[C@@H]([C@H](C)CC)C(N[C@H](Cc3ccccc3)C(N[C@@H](Cc4cncn4)C(N[C@H](CC(O)=O)C2=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)S1

InChI

InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36+,37-,40-,41-,42+,43+,44-,45-,46-,47-,48+,52-,53-,54-/m1/s1

InChIKey

CLKOFPXJLQSYAH-YBVXDRQKSA-N

LogP

3.72410

Complexity

2850

Synonyms & References

English

Bacitracin
Agfivin
Altracin
Ayfivin
Baciquent
Citracin
Penitracin
Topitracin
Zutracin
cyclo[N~6~-(N-{[2-(1-amino-2-methylbutyl)-4,5-dihydro-1,3-thiazol-4-yl]carbonyl}leucyl-alpha-glutamylisoleucyl)-N~2~-asparaginyllysylornithylisoleucylphenylalanylhistidyl-alpha-aspartyl]
(4R)-4-[[(2S)-2-[[2-[(1S)-1-amino-2-methyl-butyl]4,5-dihydrothiazole-5-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-(carboxymethyl)-9-(3H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-15-sec-butyl-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]carbamoyl]-2-methyl-butyl]amino]-5-oxo-pentanoic acid
ai3-50147-x
BACITRACIN A
BACIDRIN
Baciguen
baciguent
baci-jel
Bacitracin, potency Min. 60 Units
septa
usafcb-7
N-[[(4R)-2-[(1S,2S)-1-Amino-2-methylbutyl]-4,5-dihydro-4-thiazolyl]carbonyl]-L-leucyl-D-alpha-glutamyl-L-isoleucyl-L-lysyl-D-ornithyl-L-isoleucyl-D-phenylalanyl-L-histidyl-D-alpha-aspartyl-L-asparagin
N-[[(4R)-2-[(1S,2S)-1-Amino-2-methylbutyl]-4,5-dihydro-4-thiazolyl]carbonyl]-L-leucyl-D-alpha-glutamyl-L-isoleucyl-L-lysyl-D-ornithyl-L-isoleucyl-D-phenylalanyl-L-histidyl-D-alpha-aspartyl-L-asparagine (10.4)-lactam
DSSTox_RID_80821
DSSTox_CID_25355
DSSTox_GSID_45355
Tox21_113180
Tox21_110506