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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-])=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@@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=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 C65H99N17O16S
Molecular Weight 1406.651
Charge -2
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 14 / 14
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula Na
Molecular Weight 22.9898
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C15H10O6
Molecular Weight 286.2363
Charge -2
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula H
Molecular Weight 1.0079
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 07:49:11 GMT 2023
Edited
by admin
on Sat Dec 16 07:49:11 GMT 2023
Record UNII
1O1940X29B
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BACITRACIN B3 METHYLENEDISALICYLATE SODIUM
Common Name English
BACITRACIN B3 METHYLENEDISALICYLATE SODIUM SALT
Common Name English
BACITRACIN B3 METHYLENE DISALICYLATE SODIUM
Common Name English
Code System Code Type Description
FDA UNII
1O1940X29B
Created by admin on Sat Dec 16 07:49:11 GMT 2023 , Edited by admin on Sat Dec 16 07:49:11 GMT 2023
PRIMARY
PUBCHEM
122706855
Created by admin on Sat Dec 16 07:49:11 GMT 2023 , Edited by admin on Sat Dec 16 07:49:11 GMT 2023
PRIMARY