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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 B3 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(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=IZOUMRHMCATBPL-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)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);/q;;+1/p-3/t35-,36-,39-,40+,41+,42-,43+,44-,45-,46+,47-,51-,52-,53-;;/m0../s1

HIDE SMILES / InChI

Molecular Formula C15H11O6
Molecular Weight 287.2442
Charge -1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry
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
Defined Stereocenters 14 / 14
E/Z Centers 4
Optical Activity UNSPECIFIED

Molecular Formula Na
Molecular Weight 22.98976928
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 21:43:42 GMT 2025
Edited
by admin
on Mon Mar 31 21:43:42 GMT 2025
Record UNII
1O1940X29B
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BACITRACIN B3 METHYLENEDISALICYLATE SODIUM
Common Name English
BACITRACIN B3 METHYLENE DISALICYLATE SODIUM
Preferred Name English
BACITRACIN B3 METHYLENEDISALICYLATE SODIUM SALT
Common Name English
Code System Code Type Description
FDA UNII
1O1940X29B
Created by admin on Mon Mar 31 21:43:42 GMT 2025 , Edited by admin on Mon Mar 31 21:43:42 GMT 2025
PRIMARY
PUBCHEM
122706855
Created by admin on Mon Mar 31 21:43:42 GMT 2025 , Edited by admin on Mon Mar 31 21:43:42 GMT 2025
PRIMARY