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 B2 METHYLENEDISALICYLATE SODIUM

SMILES

[H+].[Na+].OC1=CC=C(CC2=CC=C(O)C(=C2)C([O-])=O)C=C1C([O-])=O.CC[C@H](C)[C@H](N)C3=N[C@@H](CS3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC([O-])=O)C(=O)N[C@@H]([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(C)C

InChI

InChIKey=YOPGPVUVFSSQJJ-SCXCMQPBSA-K
InChI=1S/C65H101N17O16S.C15H12O6.Na/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;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,74,98)(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);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 B2 METHYLENEDISALICYLATE SODIUM
Common Name English
BACITRACIN B2 METHYLENE DISALICYLATE SODIUM
Preferred Name English
BACITRACIN B2 METHYLENEDISALICYLATE SODIUM SALT
Common Name English
Code System Code Type Description
PUBCHEM
122706856
Created by admin on Mon Mar 31 21:43:39 GMT 2025 , Edited by admin on Mon Mar 31 21:43:39 GMT 2025
PRIMARY
FDA UNII
C06578AW3B
Created by admin on Mon Mar 31 21:43:39 GMT 2025 , Edited by admin on Mon Mar 31 21:43:39 GMT 2025
PRIMARY