BACITRACIN I1

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C64H94N16O17S
Molecular Weight	1391.593
Optical Activity	UNSPECIFIED
Defined Stereocenters	11 / 11
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC[C@H](C)[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)C1=CSC(=N1)C(=O)C(C)C)C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC2=O)C(C)C

InChI

InChIKey=YINGTKRIIVLUFC-VQKFMQNUSA-N

InChI=1S/C64H94N16O17S/c1-9-35(8)51(80-56(90)40(20-21-48(82)83)71-57(91)41(24-32(2)3)73-61(95)46-30-98-64(78-46)52(86)34(6)7)63(97)72-38-18-13-14-23-68-53(87)44(27-47(66)81)75-60(94)45(28-49(84)85)76-59(93)43(26-37-29-67-31-69-37)74-58(92)42(25-36-16-11-10-12-17-36)77-62(96)50(33(4)5)79-55(89)39(19-15-22-65)70-54(38)88/h10-12,16-17,29-35,38-45,50-51H,9,13-15,18-28,65H2,1-8H3,(H2,66,81)(H,67,69)(H,68,87)(H,70,88)(H,71,91)(H,72,97)(H,73,95)(H,74,92)(H,75,94)(H,76,93)(H,77,96)(H,79,89)(H,80,90)(H,82,83)(H,84,85)/t35-,38-,39+,40+,41-,42+,43-,44-,45+,50-,51-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C64H94N16O17S
Molecular Weight	1391.593
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	11 / 11
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 18:32:47 GMT 2023` Edited by `admin` on `Sat Dec 16 18:32:47 GMT 2023`
Record UNII	W45HAN7NR4
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BACITRACIN I1

Common Name

English

BACITRACIN IMPURITY I [EP IMPURITY]

Common Name

English

4,10-ANHYDRO(N-((2-(2-METHYL-1-OXOPROPYL)-1,3-THIAZOL-4-YL)CARBONYL)-L-LEUCYL-D-.ALPHA.-GLUTAMYL-L-ISOLEUCYL-L-LYSYL-D-ORNITHYL-L-VALYL-D-PHENYLALANYL-L-HISTIDYL-D-.ALPHA.-ASPARTYL-L-ASPARAGINE)

Systematic Name

English

L-ASPARAGINE, N-((2-(2-METHYL-1-OXOPROPYL)-4-THIAZOLYL)CARBONYL)-L-LEUCYL-D-.ALPHA.-GLUTAMYL-L-ISOLEUCYL-L-LYSYL-D-ORNITHYL-L-VALYL-D-PHENYLALANYL-L-HISTIDYL-D-.ALPHA.-ASPARTYL-, CYCLIC (10->4)-PEPTIDE

Systematic Name

English

Code System Code Type Description

PUBCHEM

156613862

Created by admin on Sat Dec 16 18:32:47 GMT 2023 , Edited by admin on Sat Dec 16 18:32:47 GMT 2023

PRIMARY

CAS

167289-62-5

Created by admin on Sat Dec 16 18:32:47 GMT 2023 , Edited by admin on Sat Dec 16 18:32:47 GMT 2023

NON-SPECIFIC STEREOCHEMISTRY

FDA UNII

W45HAN7NR4

Created by admin on Sat Dec 16 18:32:47 GMT 2023 , Edited by admin on Sat Dec 16 18:32:47 GMT 2023

PRIMARY

Related Record Type Details


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Bacitracin

PARENT -> IMPURITY

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

EP

Amount: