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

Details

Stereochemistry ABSOLUTE
Molecular Formula C65H99N17O16S.C15H10O6.Na.H
Molecular Weight 1716.885
Optical Activity UNSPECIFIED
Defined Stereocenters 14 / 14
E/Z Centers 0
Charge -2

SHOW SMILES / InChI
Structure of BACITRACIN B1 METHYLENEDISALICYLATE SODIUM

SMILES

[H+].[Na+].OC1=CC=C(CC2=CC(C([O-])=O)=C(O)C=C2)C=C1C([O-])=O.[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(C)C)([C@@H](C)CC)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=JHYUVQUJKXZEGU-SCXCMQPBSA-K
InChI=1S/C65H101N17O16S.C15H12O6.Na/c1-9-35(7)52(82-57(91)41(21-22-49(84)85)73-58(92)42(25-33(3)4)75-62(96)47-31-99-65(80-47)51(68)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)81-56(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,81,90)(H,82,91)(H,84,85)(H,86,87);1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21);/q;;+1/p-3/t35-,36-,39-,40+,41+,42-,43+,44-,45-,46+,47-,51-,52-,53-;;/m0../s1

HIDE SMILES / InChI

Approval Year

Name Type Language
BACITRACIN B1 METHYLENEDISALICYLATE SODIUM
Common Name English
BACITRACIN B1 METHYLENE DISALICYLATE SODIUM
Common Name English
BACITRACIN B1 METHYLENEDISALICYLATE SODIUM SALT
Common Name English
Code System Code Type Description
FDA UNII
35IB15MRP9
Created by admin on Sat Dec 16 07:49:02 GMT 2023 , Edited by admin on Sat Dec 16 07:49:02 GMT 2023
PRIMARY
PUBCHEM
122706840
Created by admin on Sat Dec 16 07:49:02 GMT 2023 , Edited by admin on Sat Dec 16 07:49:02 GMT 2023
PRIMARY