U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C65H101N17O16S.C15H12O6
Molecular Weight 1696.919
Optical Activity UNSPECIFIED
Defined Stereocenters 14 / 14
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BACITRACIN B3 METHYLENEDISALICYLATE

SMILES

OC(=O)C1=CC(CC2=CC(C(O)=O)=C(O)C=C2)=CC=C1O.[H][C@](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CSC(=N3)[C@@H](N)[C@@H](C)CC)(C(C)C)C(=O)N[C@H]4CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC5=CNC=N5)NC(=O)[C@@H](CC6=CC=CC=C6)NC(=O)[C@@]([H])(NC(=O)[C@@]([H])(CCCN)NC4=O)[C@@H](C)CC

InChI

InChIKey=FFLIYMRNIOTHMF-VSYREJSLSA-N
InChI=1S/C65H101N17O16S.C15H12O6/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;16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/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);1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)/t35-,36-,39-,40+,41+,42-,43+,44-,45-,46+,47-,51-,52-,53-;/m0./s1

HIDE SMILES / InChI

Molecular Formula C15H12O6
Molecular Weight 288.2522
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C65H101N17O16S
Molecular Weight 1408.667
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 14 / 14
E/Z Centers 4
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 16:12:16 GMT 2023
Edited
by admin
on Fri Dec 15 16:12:16 GMT 2023
Record UNII
J24NGZ892A
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BACITRACIN B3 METHYLENEDISALICYLATE
Common Name English
BACITRACIN B3 METHYLENE DISALICYLATE
Common Name English
Code System Code Type Description
PUBCHEM
73416451
Created by admin on Fri Dec 15 16:12:17 GMT 2023 , Edited by admin on Fri Dec 15 16:12:17 GMT 2023
PRIMARY
FDA UNII
J24NGZ892A
Created by admin on Fri Dec 15 16:12:17 GMT 2023 , Edited by admin on Fri Dec 15 16:12:17 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE