Bacitracin B1 EvoPure®

CAT: 0543-B016-2MGSize: 2 mgDry Ice: NoHazardous: No

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CAT#:0543-B016-2MGSize:2 mg

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CAS Number

57762-79-5

Applications

Cell Culture, Microbiology, Plant Biology.

Purity

>90% (HPLC)

Molecular Formula

C65H101N17O16S

Molecular Weight

1408.66 g/mol

Shipping Conditions

Ambient

Storage Conditions

-20°C

Chemical Information

Bacitracin B1

Bacitracin B1 is an oligopeptide.

CAS Number	57762-79-5
PubChem CID	10103008
IUPAC Name	(4R)-4-[[(2S)-2-[[(4R)-2-[(1S)-1-amino-2-methylpropyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[4-[(2S,5R,8S,11R,14S,17R,20S)-20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-[(2S)-butan-2-yl]-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Molecular Formula	C65H101N17O16S
Molecular Weight	1408.7
XLogP	-4.4
Topological Polar Surface Area	556
Hydrogen Bond Donor Count	17
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	34
Heavy Atom Count	99
Formal Charge	0
Complexity	2830

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CCCN)CCCCNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSC(=N2)[C@H](C(C)C)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4

InChI

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

InChIKey

KKMIAJKJYONBLV-QTFUODODSA-N

Chemical Structure

2D Structure

CAS: 57762-79-5

CID: 10103008

Formula: C65H101N17O16S

MW: 1408.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	1408.7
XLogP3	-4.4
Hydrogen Bond Donor Count	17
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	34
Exact Mass	1407.73329138
Monoisotopic Mass	1407.73329138
Topological Polar Surface Area	556 Å²
Heavy Atom Count	99
Formal Charge	0
Complexity	2830
Isotope Atom Count	0
Defined Atom Stereocenter Count	14
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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