Bacitracin B1 | CAS No. 57762-79-5

Bacitracin B1

Basic Information

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CAS Number

57762-79-5

Molecular Formula

C65H101N17O16S

Molecular Weight

1408.69 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Density

1.43±0.1 g/cm3 (20 ºC 760 Torr),

SMILES

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CCC(C)C(C1=NC(CS1)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC2CCCCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCCN)C(C)C)CC3=CC=CC=C3)CC4=CN=CN4)CC(=O)O)CC(=O)N)N

InChI

InChI=1S/C65H101N17O16S/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)82-53(36(8)10-2)64(98)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)79-63(97)52(34(5)6)81-56(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,74,98)(H,75,96)(H,76,93)(H,77,95)(H,78,94)(H,79,97)(H,81,90)(H,82,91)(H,84,85)(H,86,87)/t35-,36-,39-,40+,41+,42-,43+,44-,45-,46+,47-,51-,52-,53-/m0/s1

InChIKey

CDTJNKFURPZXMS-QTFUODODSA-N

LogP

-2.067700000000025

Topological Polar Surface Area

530.8699999999999 Å²

Hydrogen Bond Donor/Acceptor

20 / 33

Complexity

2830

Synonyms & References

English

Q27273996
L-ASPARAGINE, 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-VALYL-D-PHENYLALANYL-L-HISTIDYL-D-.ALPHA.-ASPARTYL-, (10->4)-LACTAM
UNII-AM2V8LQG5X
AM2V8LQG5X
57762-79-5
Bacitracin B1
4)-peptide,[4R-[2(1S*,2S*),4R*]]-
Bacitracin B1a
BacitracinF,1-[N-[[2-(1-amino-2-methylbutyl)-4,5-dihydro-4-thiazolyl]carbonyl]-L-leucine]-6-L-valine-
L-Asparagine,N-[[2-(1-amino-2-methylbutyl)-4,5-dihydro-4-thiazolyl]carbonyl]-L-leucyl-D-a-glutamyl-L-isoleucyl-L-lysyl-D-ornithyl-L-valyl-D-phenylalanyl-L-histidyl-D-a-aspartyl-, cyclic (10&reg
Bacitracin B1a (Siegel et al.)
Bacitracin B2 (Ikai et al.)